GENERAL INFO

Title: 000136103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -710.790097054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 2.1448 2.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9091 -59.6839 -68.4789 -0.0001 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -710.790097054 Eh
Zero-point correction 0.204896 Eh
Thermal correction to Energy 0.212998 Eh
Thermal correction to Enthalpy 0.213942 Eh
Thermal correction to Gibbs Free Energy 0.172657 Eh
Sum of electronic and zero-point Energies -710.585201 Eh
Sum of electronic and thermal Energies -710.577099 Eh
Sum of electronic and thermal Enthalpies -710.576155 Eh
Sum of electronic and thermal Free Energies -710.617440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -2.1448 2.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9091 -59.6839 -67.7974 0.0000 0.0005 0.0004

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