GENERAL INFO

Title: 000082330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -870.178543789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1021 -0.9101 -1.4950 2.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3907 -92.5715 -94.3996 6.7578 7.2916 -1.1268

JOB |

Energies

Energy Value Units
SCF Done: -870.178546281 Eh
Zero-point correction 0.351012 Eh
Thermal correction to Energy 0.369558 Eh
Thermal correction to Enthalpy 0.370503 Eh
Thermal correction to Gibbs Free Energy 0.302622 Eh
Sum of electronic and zero-point Energies -869.827534 Eh
Sum of electronic and thermal Energies -869.808988 Eh
Sum of electronic and thermal Enthalpies -869.808044 Eh
Sum of electronic and thermal Free Energies -869.875924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 -1.3702 1.0356 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2367 -92.7582 -93.2567 -8.1102 3.8236 1.1097

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