GENERAL INFO

Title: 000008144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -713.172446285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 0.3408 0.8982 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0502 -66.8527 -64.7489 -0.4788 -4.9440 -1.8984

JOB |

Energies

Energy Value Units
SCF Done: -713.172439084 Eh
Zero-point correction 0.240783 Eh
Thermal correction to Energy 0.253757 Eh
Thermal correction to Enthalpy 0.254701 Eh
Thermal correction to Gibbs Free Energy 0.200112 Eh
Sum of electronic and zero-point Energies -712.931656 Eh
Sum of electronic and thermal Energies -712.918682 Eh
Sum of electronic and thermal Enthalpies -712.917738 Eh
Sum of electronic and thermal Free Energies -712.972327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0018 0.2886 0.9015 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9691 -66.7442 -64.8153 0.1704 -4.4863 -1.8141

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