GENERAL INFO

Title: 000022120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1522.25284248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4448 2.0725 -2.1939 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1680 -86.3733 -95.3355 1.6552 2.5742 4.9788

JOB |

Energies

Energy Value Units
SCF Done: -1522.25284394 Eh
Zero-point correction 0.158973 Eh
Thermal correction to Energy 0.174406 Eh
Thermal correction to Enthalpy 0.175351 Eh
Thermal correction to Gibbs Free Energy 0.113404 Eh
Sum of electronic and zero-point Energies -1522.093871 Eh
Sum of electronic and thermal Energies -1522.078438 Eh
Sum of electronic and thermal Enthalpies -1522.077493 Eh
Sum of electronic and thermal Free Energies -1522.139440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 2.1537 2.1330 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3219 -84.6700 -95.4482 -1.8379 2.5268 -4.5588

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