GENERAL INFO

Title: 000002916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 O 3 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: -1100.14959463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 1.1272 -0.4941 1.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6308 -66.6226 -69.3054 4.2285 -6.7328 -1.7818

JOB |

Energies

Energy Value Units
SCF Done: -1100.14961932 Eh
Zero-point correction 0.114187 Eh
Thermal correction to Energy 0.126029 Eh
Thermal correction to Enthalpy 0.126973 Eh
Thermal correction to Gibbs Free Energy 0.075484 Eh
Sum of electronic and zero-point Energies -1100.035432 Eh
Sum of electronic and thermal Energies -1100.023591 Eh
Sum of electronic and thermal Enthalpies -1100.022647 Eh
Sum of electronic and thermal Free Energies -1100.074136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3128 -0.1972 1.0485 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2711 -67.9182 -64.6091 7.5141 -5.9354 -3.1597

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