GENERAL INFO

Title: 000137188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -673.927703528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 -1.5727 0.9718 1.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9543 -62.4704 -60.7651 1.7504 0.2772 0.9589

JOB |

Energies

Energy Value Units
SCF Done: -673.927664821 Eh
Zero-point correction 0.214151 Eh
Thermal correction to Energy 0.225933 Eh
Thermal correction to Enthalpy 0.226877 Eh
Thermal correction to Gibbs Free Energy 0.174626 Eh
Sum of electronic and zero-point Energies -673.713514 Eh
Sum of electronic and thermal Energies -673.701732 Eh
Sum of electronic and thermal Enthalpies -673.700788 Eh
Sum of electronic and thermal Free Energies -673.753039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 1.8494 -0.0748 1.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9517 -62.5802 -60.2947 -1.1751 -1.2110 -0.2916

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