GENERAL INFO

Title: 000080128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 2 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: -1757.84684914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2905 -2.9661 1.2205 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0810 -131.4092 -131.2416 2.7848 2.0384 6.4980

JOB |

Energies

Energy Value Units
SCF Done: -1757.84676108 Eh
Zero-point correction 0.334669 Eh
Thermal correction to Energy 0.353683 Eh
Thermal correction to Enthalpy 0.354627 Eh
Thermal correction to Gibbs Free Energy 0.285788 Eh
Sum of electronic and zero-point Energies -1757.512092 Eh
Sum of electronic and thermal Energies -1757.493079 Eh
Sum of electronic and thermal Enthalpies -1757.492134 Eh
Sum of electronic and thermal Free Energies -1757.560974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4341 -2.7963 1.5358 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3781 -127.8873 -132.9069 3.6247 1.3814 6.1640

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