GENERAL INFO

Title: 000120882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 3 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: -2035.87927860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9313 1.1899 1.0606 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2009 -97.7295 -127.4880 -6.4320 5.1914 3.5154

JOB |

Energies

Energy Value Units
SCF Done: -2035.87928650 Eh
Zero-point correction 0.219652 Eh
Thermal correction to Energy 0.238894 Eh
Thermal correction to Enthalpy 0.239838 Eh
Thermal correction to Gibbs Free Energy 0.168996 Eh
Sum of electronic and zero-point Energies -2035.659634 Eh
Sum of electronic and thermal Energies -2035.640393 Eh
Sum of electronic and thermal Enthalpies -2035.639448 Eh
Sum of electronic and thermal Free Energies -2035.710291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9920 -1.2911 0.7166 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3744 -97.2899 -126.3712 -6.3148 -6.3702 -1.6698

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