GENERAL INFO

Title: 000171027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 P 1 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: -976.427106923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8031 0.7486 0.5101 2.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1779 -63.3678 -70.5260 4.1706 -3.6819 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -976.427094667 Eh
Zero-point correction 0.195067 Eh
Thermal correction to Energy 0.207715 Eh
Thermal correction to Enthalpy 0.208660 Eh
Thermal correction to Gibbs Free Energy 0.154890 Eh
Sum of electronic and zero-point Energies -976.232028 Eh
Sum of electronic and thermal Energies -976.219379 Eh
Sum of electronic and thermal Enthalpies -976.218435 Eh
Sum of electronic and thermal Free Energies -976.272205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8001 0.7460 -0.5246 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2004 -63.3333 -70.4070 -3.8467 -3.8720 0.1132

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