GENERAL INFO

Title: 000142030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -707.133031454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5840 -0.0003 -1.9103 1.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7110 -50.7351 -64.9171 0.0022 1.1794 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -707.133003331 Eh
Zero-point correction 0.133404 Eh
Thermal correction to Energy 0.140596 Eh
Thermal correction to Enthalpy 0.141540 Eh
Thermal correction to Gibbs Free Energy 0.102030 Eh
Sum of electronic and zero-point Energies -706.999599 Eh
Sum of electronic and thermal Energies -706.992408 Eh
Sum of electronic and thermal Enthalpies -706.991464 Eh
Sum of electronic and thermal Free Energies -707.030973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1290 0.0000 1.6475 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4597 -50.7358 -63.2452 -0.0002 -1.9871 -0.0001

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