GENERAL INFO

Title: 000253103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30S
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: -1138.95018006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1844 0.5476 -0.4856 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2146 -127.9042 -132.1763 5.0231 -1.6476 -1.1157

JOB |

Energies

Energy Value Units
SCF Done: -1138.95019903 Eh
Zero-point correction 0.443532 Eh
Thermal correction to Energy 0.463195 Eh
Thermal correction to Enthalpy 0.464140 Eh
Thermal correction to Gibbs Free Energy 0.397448 Eh
Sum of electronic and zero-point Energies -1138.506667 Eh
Sum of electronic and thermal Energies -1138.487004 Eh
Sum of electronic and thermal Enthalpies -1138.486059 Eh
Sum of electronic and thermal Free Energies -1138.552751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1780 0.5689 -0.4885 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7891 -127.8724 -132.2484 4.9456 -1.4852 -0.9682

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