GENERAL INFO

Title: 000007520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4336
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: -669.139525634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1731 1.5316 0.1400 1.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1412 -50.6864 -59.9323 4.8518 1.4052 1.3977

JOB |

Energies

Energy Value Units
SCF Done: -669.139509181 Eh
Zero-point correction 0.127084 Eh
Thermal correction to Energy 0.134866 Eh
Thermal correction to Enthalpy 0.135811 Eh
Thermal correction to Gibbs Free Energy 0.093971 Eh
Sum of electronic and zero-point Energies -669.012425 Eh
Sum of electronic and thermal Energies -669.004643 Eh
Sum of electronic and thermal Enthalpies -669.003699 Eh
Sum of electronic and thermal Free Energies -669.045538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 1.5403 0.0043 1.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3174 -49.9600 -60.1761 4.4692 0.0033 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License