GENERAL INFO

Title: 000287135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21O5PS2
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: -1982.01377582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8290 -2.8084 -4.3848 5.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8498 -127.4370 -139.6548 9.5367 -8.3103 -1.2954

JOB |

Energies

Energy Value Units
SCF Done: -1982.01372759 Eh
Zero-point correction 0.314328 Eh
Thermal correction to Energy 0.341709 Eh
Thermal correction to Enthalpy 0.342654 Eh
Thermal correction to Gibbs Free Energy 0.254791 Eh
Sum of electronic and zero-point Energies -1981.699399 Eh
Sum of electronic and thermal Energies -1981.672018 Eh
Sum of electronic and thermal Enthalpies -1981.671074 Eh
Sum of electronic and thermal Free Energies -1981.758937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4196 2.9965 3.9520 5.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6041 -128.0658 -137.6492 -11.2391 2.7428 -2.7506

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