GENERAL INFO

Title: 000078800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 O 3 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: -1613.45884852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9801 0.3243 4.2088 6.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5205 -91.2835 -100.9454 7.2832 8.5389 -4.3923

JOB |

Energies

Energy Value Units
SCF Done: -1613.45888782 Eh
Zero-point correction 0.155068 Eh
Thermal correction to Energy 0.170536 Eh
Thermal correction to Enthalpy 0.171480 Eh
Thermal correction to Gibbs Free Energy 0.110330 Eh
Sum of electronic and zero-point Energies -1613.303820 Eh
Sum of electronic and thermal Energies -1613.288352 Eh
Sum of electronic and thermal Enthalpies -1613.287407 Eh
Sum of electronic and thermal Free Energies -1613.348558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0675 0.6175 -4.0697 6.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2801 -91.8835 -99.0701 -8.5895 8.4824 4.8868

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