GENERAL INFO

Title: 000076817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 3 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: -1238.64636033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 -0.3199 3.2618 3.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7904 -72.5866 -97.4081 1.2509 3.9065 1.6095

JOB |

Energies

Energy Value Units
SCF Done: -1238.64637829 Eh
Zero-point correction 0.190247 Eh
Thermal correction to Energy 0.207155 Eh
Thermal correction to Enthalpy 0.208099 Eh
Thermal correction to Gibbs Free Energy 0.142032 Eh
Sum of electronic and zero-point Energies -1238.456131 Eh
Sum of electronic and thermal Energies -1238.439223 Eh
Sum of electronic and thermal Enthalpies -1238.438279 Eh
Sum of electronic and thermal Free Energies -1238.504346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2597 1.3471 -3.0972 3.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5869 -77.8607 -96.9569 -3.7811 -3.8800 0.9641

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