GENERAL INFO

Title: 000004096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 O 2 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: -1025.00100509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0525 0.9045 3.3020 3.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5017 -54.9434 -64.8058 1.3145 -3.8913 -6.1248

JOB |

Energies

Energy Value Units
SCF Done: -1025.00103522 Eh
Zero-point correction 0.110670 Eh
Thermal correction to Energy 0.121407 Eh
Thermal correction to Enthalpy 0.122351 Eh
Thermal correction to Gibbs Free Energy 0.074298 Eh
Sum of electronic and zero-point Energies -1024.890366 Eh
Sum of electronic and thermal Energies -1024.879628 Eh
Sum of electronic and thermal Enthalpies -1024.878684 Eh
Sum of electronic and thermal Free Energies -1024.926738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8592 -2.0139 2.8348 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1989 -61.1377 -58.2459 -0.5366 5.1702 8.4044

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