GENERAL INFO

Title: 000177112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 O 1 P 1 S 3
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: -1651.28215721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4356 -1.6596 1.8792 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7583 -67.8216 -68.1055 -1.2320 1.0237 1.8816

JOB |

Energies

Energy Value Units
SCF Done: -1651.28214888 Eh
Zero-point correction 0.060920 Eh
Thermal correction to Energy 0.071202 Eh
Thermal correction to Enthalpy 0.072146 Eh
Thermal correction to Gibbs Free Energy 0.024197 Eh
Sum of electronic and zero-point Energies -1651.221229 Eh
Sum of electronic and thermal Energies -1651.210947 Eh
Sum of electronic and thermal Enthalpies -1651.210003 Eh
Sum of electronic and thermal Free Energies -1651.257951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6746 0.4342 3.4022 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3907 -66.2699 -68.2309 0.2307 2.8510 -0.7859

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