GENERAL INFO

Title: 000142737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -708.355295009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1583 -0.1264 -1.9735 1.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5120 -54.4295 -67.0747 0.8643 0.7602 0.3005

JOB |

Energies

Energy Value Units
SCF Done: -708.355284156 Eh
Zero-point correction 0.157378 Eh
Thermal correction to Energy 0.165017 Eh
Thermal correction to Enthalpy 0.165961 Eh
Thermal correction to Gibbs Free Energy 0.125332 Eh
Sum of electronic and zero-point Energies -708.197907 Eh
Sum of electronic and thermal Energies -708.190268 Eh
Sum of electronic and thermal Enthalpies -708.189323 Eh
Sum of electronic and thermal Free Energies -708.229952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1721 0.4394 1.9268 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7853 -54.7530 -65.8948 -1.4354 -1.6502 -1.3710

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