GENERAL INFO

Title: 000051672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 O 4 P 1 S 2
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: -1909.31464443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 -0.8287 0.9546 1.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3007 -124.7839 -137.4650 8.2664 -5.1405 1.2276

JOB |

Energies

Energy Value Units
SCF Done: -1909.31440185 Eh
Zero-point correction 0.359074 Eh
Thermal correction to Energy 0.384888 Eh
Thermal correction to Enthalpy 0.385833 Eh
Thermal correction to Gibbs Free Energy 0.298007 Eh
Sum of electronic and zero-point Energies -1908.955328 Eh
Sum of electronic and thermal Energies -1908.929514 Eh
Sum of electronic and thermal Enthalpies -1908.928569 Eh
Sum of electronic and thermal Free Energies -1909.016395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0781 0.2813 0.6635 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1112 -137.9327 -134.8493 -11.5245 -1.2084 -1.5601

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