GENERAL INFO

Title: 000007811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5821
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: -669.138956521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4430 -1.0499 -0.0489 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9614 -48.0761 -60.2531 4.4061 -0.1245 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -669.138955923 Eh
Zero-point correction 0.123881 Eh
Thermal correction to Energy 0.132191 Eh
Thermal correction to Enthalpy 0.133135 Eh
Thermal correction to Gibbs Free Energy 0.089776 Eh
Sum of electronic and zero-point Energies -669.015075 Eh
Sum of electronic and thermal Energies -669.006765 Eh
Sum of electronic and thermal Enthalpies -669.005821 Eh
Sum of electronic and thermal Free Energies -669.049180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4355 1.0598 0.0547 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7796 -48.1585 -60.2522 -4.0401 0.1645 0.0086

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