GENERAL INFO

Title: 000015077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -752.423351058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0222 -0.2902 0.8531 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6099 -73.6813 -70.8173 1.2636 -5.2515 1.6980

JOB |

Energies

Energy Value Units
SCF Done: -752.423340676 Eh
Zero-point correction 0.268640 Eh
Thermal correction to Energy 0.283015 Eh
Thermal correction to Enthalpy 0.283959 Eh
Thermal correction to Gibbs Free Energy 0.225658 Eh
Sum of electronic and zero-point Energies -752.154701 Eh
Sum of electronic and thermal Energies -752.140326 Eh
Sum of electronic and thermal Enthalpies -752.139382 Eh
Sum of electronic and thermal Free Energies -752.197683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0189 0.1983 0.8864 2.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3709 -73.3938 -71.1698 0.3933 5.0693 -1.7857

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