Mancozeb_CONF5_water

GENERAL INFO

Title:	Mancozeb_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352337
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Pulgar Rubio, Antonio
Formula:	C4H8N2S4
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP TD-FC - Grimme-D3
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1859.73423369	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0003	3.6809	0.0005	3.6809

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-113.1467	-92.3470	-91.6099	0.0003	5.7670	-0.0016

JOB |

Energies

Energy	Value	Units
SCF Done:	-1859.73423369	Eh
Zero-point correction	0.124980	Eh
Thermal correction to Energy	0.137565	Eh
Thermal correction to Enthalpy	0.138509	Eh
Thermal correction to Gibbs Free Energy	0.082686	Eh
Sum of electronic and zero-point Energies	-1859.609254	Eh
Sum of electronic and thermal Energies	-1859.596669	Eh
Sum of electronic and thermal Enthalpies	-1859.595725	Eh
Sum of electronic and thermal Free Energies	-1859.651548	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0003	3.6809	0.0005	3.6809

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-113.1467	-92.3470	-91.6099	0.0003	5.7670	-0.0016

JOB |

Energies

Energy	Value	Units
SCF Done:	-1859.73423369	Eh

Energy	Value	Units
HF	-1859.7342337	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0003	3.6809	0.0005	3.6809

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-113.1467	-92.3470	-91.6099	0.0003	5.7670	-0.0016

JOB |

Energies

Energy	Value	Units
SCF Done:	-1859.73423369	Eh

Energy	Value	Units
HF	-1859.7342337	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0003	3.6809	0.0005	3.6809

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-113.1467	-92.3470	-91.6099	0.0003	5.7670	-0.0016

Final Excitation Energies

no.	Type	Energy (eV)	Wavelength (nm)	Osc.	s^2	Orbitals

JOB |

Energies

Energy	Value	Units
SCF Done:	-1859.77506809	Eh

Energy	Value	Units
HF	-1859.7750681	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0004	3.6781	0.0005	3.6781

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-113.7809	-91.5674	-90.9021	0.0003	6.1932	-0.0015

Report data

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