GENERAL INFO

Title: 000287476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30S
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: -1215.08198757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 -0.1774 -1.5453 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1487 -143.9495 -143.7126 -3.7881 -7.1119 -5.6994

JOB |

Energies

Energy Value Units
SCF Done: -1215.08192765 Eh
Zero-point correction 0.453121 Eh
Thermal correction to Energy 0.476870 Eh
Thermal correction to Enthalpy 0.477814 Eh
Thermal correction to Gibbs Free Energy 0.395420 Eh
Sum of electronic and zero-point Energies -1214.628807 Eh
Sum of electronic and thermal Energies -1214.605058 Eh
Sum of electronic and thermal Enthalpies -1214.604114 Eh
Sum of electronic and thermal Free Energies -1214.686508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 0.2028 -1.5329 1.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2422 -146.7669 -141.5586 0.5863 4.6085 7.7047

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