GENERAL INFO

Title: 000296297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32S
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: -1140.15524688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5952 1.3451 1.0944 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2313 -140.0369 -128.5910 9.3481 7.9322 -5.1125

JOB |

Energies

Energy Value Units
SCF Done: -1140.15505317 Eh
Zero-point correction 0.458551 Eh
Thermal correction to Energy 0.480897 Eh
Thermal correction to Enthalpy 0.481841 Eh
Thermal correction to Gibbs Free Energy 0.402939 Eh
Sum of electronic and zero-point Energies -1139.696502 Eh
Sum of electronic and thermal Energies -1139.674156 Eh
Sum of electronic and thermal Enthalpies -1139.673212 Eh
Sum of electronic and thermal Free Energies -1139.752114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6464 -1.4635 0.8372 2.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5429 -140.2898 -127.1115 9.8079 -6.0393 2.4499

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