GENERAL INFO

Title: 000018775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 4 P 1 S 1
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: -1197.32340038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3592 1.7978 -0.7180 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1349 -63.2845 -81.1991 3.2000 -1.3282 3.3496

JOB |

Energies

Energy Value Units
SCF Done: -1197.32340117 Eh
Zero-point correction 0.135309 Eh
Thermal correction to Energy 0.149297 Eh
Thermal correction to Enthalpy 0.150241 Eh
Thermal correction to Gibbs Free Energy 0.093293 Eh
Sum of electronic and zero-point Energies -1197.188093 Eh
Sum of electronic and thermal Energies -1197.174104 Eh
Sum of electronic and thermal Enthalpies -1197.173160 Eh
Sum of electronic and thermal Free Energies -1197.230108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8609 -2.1377 -0.5372 2.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4208 -62.0105 -81.4588 1.6498 0.5405 -3.4243

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