GENERAL INFO

Title: 000036158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -1367.70707406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 -1.0515 0.4190 1.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0817 -65.2246 -70.7284 0.5320 0.5599 -6.6543

JOB |

Energies

Energy Value Units
SCF Done: -1367.70710819 Eh
Zero-point correction 0.094435 Eh
Thermal correction to Energy 0.105965 Eh
Thermal correction to Enthalpy 0.106909 Eh
Thermal correction to Gibbs Free Energy 0.055821 Eh
Sum of electronic and zero-point Energies -1367.612673 Eh
Sum of electronic and thermal Energies -1367.601143 Eh
Sum of electronic and thermal Enthalpies -1367.600199 Eh
Sum of electronic and thermal Free Energies -1367.651287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 1.0405 0.4640 1.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0276 -65.6037 -70.5764 0.3844 0.5619 6.5592

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