GENERAL INFO

Title: 000265417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20S
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: -752.429679139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5673 -0.0473 1.6037 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9700 -73.7279 -73.7651 0.4188 -0.8458 -1.0664

JOB |

Energies

Energy Value Units
SCF Done: -752.429630809 Eh
Zero-point correction 0.269339 Eh
Thermal correction to Energy 0.282882 Eh
Thermal correction to Enthalpy 0.283826 Eh
Thermal correction to Gibbs Free Energy 0.229198 Eh
Sum of electronic and zero-point Energies -752.160292 Eh
Sum of electronic and thermal Energies -752.146749 Eh
Sum of electronic and thermal Enthalpies -752.145805 Eh
Sum of electronic and thermal Free Energies -752.200432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5568 -0.1245 -1.6031 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9788 -73.6083 -73.7209 -0.5736 -0.7432 1.0010

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