GENERAL INFO

Title: 000159153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 2 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: -1959.46270788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4840 -1.6007 1.0745 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2259 -100.0434 -114.7604 -5.0280 -12.7423 4.1680

JOB |

Energies

Energy Value Units
SCF Done: -1959.46257560 Eh
Zero-point correction 0.189292 Eh
Thermal correction to Energy 0.209187 Eh
Thermal correction to Enthalpy 0.210132 Eh
Thermal correction to Gibbs Free Energy 0.134805 Eh
Sum of electronic and zero-point Energies -1959.273283 Eh
Sum of electronic and thermal Energies -1959.253388 Eh
Sum of electronic and thermal Enthalpies -1959.252444 Eh
Sum of electronic and thermal Free Energies -1959.327770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 -0.7278 1.8038 1.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7317 -101.6316 -113.2455 -10.6262 -8.1024 -5.7617

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