GENERAL INFO

Title: flumetsulam_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431368
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9F2N5O2S
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

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2081 5.8900 0.7793 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9978 -136.4372 -137.9844 -2.8310 10.1717 4.1819

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh
Zero-point correction 0.211552 Eh
Thermal correction to Energy 0.230157 Eh
Thermal correction to Enthalpy 0.231101 Eh
Thermal correction to Gibbs Free Energy 0.162118 Eh
Sum of electronic and zero-point Energies -1484.813166 Eh
Sum of electronic and thermal Energies -1484.794561 Eh
Sum of electronic and thermal Enthalpies -1484.793617 Eh
Sum of electronic and thermal Free Energies -1484.862600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2081 5.8900 0.7793 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9978 -136.4372 -137.9844 -2.8310 10.1717 4.1819

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh

Energy Value Units
HF -1485.0247177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2081 5.8900 0.7793 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9978 -136.4372 -137.9844 -2.8310 10.1717 4.1819

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh

Energy Value Units
HF -1485.0247177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2081 5.8900 0.7793 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9978 -136.4372 -137.9844 -2.8310 10.1717 4.1819

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1485.15509845 Eh

Energy Value Units
HF -1485.1550985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1295 5.6189 0.7095 7.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6418 -135.3973 -136.7234 -2.2202 9.8419 4.1346

Report data Creative Commons License
This HTML file Creative Commons License