GENERAL INFO

Title: 000008712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -669.140260190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8356 -0.3017 0.0125 0.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2026 -45.5162 -60.2466 0.1694 -0.0748 0.3692

JOB |

Energies

Energy Value Units
SCF Done: -669.140244968 Eh
Zero-point correction 0.124327 Eh
Thermal correction to Energy 0.132260 Eh
Thermal correction to Enthalpy 0.133204 Eh
Thermal correction to Gibbs Free Energy 0.091925 Eh
Sum of electronic and zero-point Energies -669.015918 Eh
Sum of electronic and thermal Energies -669.007985 Eh
Sum of electronic and thermal Enthalpies -669.007041 Eh
Sum of electronic and thermal Free Energies -669.048320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7348 -0.4992 0.0053 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1848 -46.0163 -60.2563 -1.7931 0.0060 -0.0027

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