GENERAL INFO

Title: 000242413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26S
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: -870.182015165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 -0.0925 1.8181 1.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9086 -92.7412 -95.7407 0.3481 -5.6238 0.5655

JOB |

Energies

Energy Value Units
SCF Done: -870.181858912 Eh
Zero-point correction 0.353212 Eh
Thermal correction to Energy 0.371247 Eh
Thermal correction to Enthalpy 0.372192 Eh
Thermal correction to Gibbs Free Energy 0.303529 Eh
Sum of electronic and zero-point Energies -869.828647 Eh
Sum of electronic and thermal Energies -869.810611 Eh
Sum of electronic and thermal Enthalpies -869.809667 Eh
Sum of electronic and thermal Free Energies -869.878330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 -0.2906 -1.7960 1.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9090 -92.6541 -95.5889 0.7761 5.2615 -0.1236

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