GENERAL INFO

Title: 000142010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -858.696184044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 0.3177 0.7368 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3139 -47.0226 -51.1104 -0.7122 2.1424 -1.0604

JOB |

Energies

Energy Value Units
SCF Done: -858.696184640 Eh
Zero-point correction 0.113130 Eh
Thermal correction to Energy 0.122077 Eh
Thermal correction to Enthalpy 0.123022 Eh
Thermal correction to Gibbs Free Energy 0.078611 Eh
Sum of electronic and zero-point Energies -858.583054 Eh
Sum of electronic and thermal Energies -858.574107 Eh
Sum of electronic and thermal Enthalpies -858.573163 Eh
Sum of electronic and thermal Free Energies -858.617574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8844 0.0284 -0.7125 1.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3615 -47.0007 -50.8168 -0.0556 2.6634 0.0263

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