GENERAL INFO

Title: 000298840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19O2PS2
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: -1603.22437946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 -0.0760 0.4161 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6299 -93.9985 -113.2963 0.3842 -0.2567 1.3485

JOB |

Energies

Energy Value Units
SCF Done: -1603.22417318 Eh
Zero-point correction 0.262117 Eh
Thermal correction to Energy 0.281777 Eh
Thermal correction to Enthalpy 0.282721 Eh
Thermal correction to Gibbs Free Energy 0.211692 Eh
Sum of electronic and zero-point Energies -1602.962056 Eh
Sum of electronic and thermal Energies -1602.942396 Eh
Sum of electronic and thermal Enthalpies -1602.941452 Eh
Sum of electronic and thermal Free Energies -1603.012481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 0.0316 -0.4132 0.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6032 -93.9610 -113.3293 0.2900 0.0375 0.9555

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