GENERAL INFO

Title: 000008195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5465
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: -870.174688049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 1.6756 0.0181 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3704 -94.3022 -92.5482 -13.1283 -0.1559 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -870.174691139 Eh
Zero-point correction 0.352366 Eh
Thermal correction to Energy 0.371037 Eh
Thermal correction to Enthalpy 0.371981 Eh
Thermal correction to Gibbs Free Energy 0.302449 Eh
Sum of electronic and zero-point Energies -869.822325 Eh
Sum of electronic and thermal Energies -869.803655 Eh
Sum of electronic and thermal Enthalpies -869.802710 Eh
Sum of electronic and thermal Free Energies -869.872242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1277 1.6673 -0.0078 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2985 -93.9947 -92.5482 12.0634 -0.0698 -0.0124

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