GENERAL INFO

Title: Dicloromezotiaz_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353169
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12Cl3N3O2S
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: -2825.14939925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7280 8.3715 -1.0098 10.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1506 -170.2755 -190.2043 26.0902 -4.6118 -1.8463

JOB |

Energies

Energy Value Units
SCF Done: -2825.14939925 Eh
Zero-point correction 0.276112 Eh
Thermal correction to Energy 0.300108 Eh
Thermal correction to Enthalpy 0.301052 Eh
Thermal correction to Gibbs Free Energy 0.219505 Eh
Sum of electronic and zero-point Energies -2824.873288 Eh
Sum of electronic and thermal Energies -2824.849291 Eh
Sum of electronic and thermal Enthalpies -2824.848347 Eh
Sum of electronic and thermal Free Energies -2824.929895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7280 8.3715 -1.0098 10.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1506 -170.2755 -190.2043 26.0902 -4.6118 -1.8463

JOB |

Energies

Energy Value Units
SCF Done: -2825.14939925 Eh

Energy Value Units
HF -2825.1493993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7280 8.3715 -1.0098 10.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1506 -170.2755 -190.2043 26.0902 -4.6118 -1.8463

JOB |

Energies

Energy Value Units
SCF Done: -2825.14939925 Eh

Energy Value Units
HF -2825.1493993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7280 8.3715 -1.0098 10.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1506 -170.2755 -190.2043 26.0902 -4.6118 -1.8463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.24875956 Eh

Energy Value Units
HF -2825.2487596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6181 8.2357 -1.0155 10.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2169 -170.1618 -189.5420 25.4515 -4.3948 -1.8972

Report data Creative Commons License
This HTML file Creative Commons License