GENERAL INFO

Title: benzsulf_CH3N-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486422
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C7H8NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.343628965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9518 -2.6713 5.0140 11.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1249 -77.8795 -74.6195 -5.9990 10.0575 1.9595

JOB |

Energies

Energy Value Units
SCF Done: -799.343628965 Eh
Zero-point correction 0.136251 Eh
Thermal correction to Energy 0.145631 Eh
Thermal correction to Enthalpy 0.146575 Eh
Thermal correction to Gibbs Free Energy 0.101212 Eh
Sum of electronic and zero-point Energies -799.207378 Eh
Sum of electronic and thermal Energies -799.197998 Eh
Sum of electronic and thermal Enthalpies -799.197054 Eh
Sum of electronic and thermal Free Energies -799.242417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9518 -2.6713 5.0140 11.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1249 -77.8795 -74.6195 -5.9990 10.0575 1.9595

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