GENERAL INFO

Title: 000274561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N2O3S
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: -850.330769102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4654 -1.9986 -0.6895 4.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3214 -65.9241 -60.8675 -4.1505 7.9167 -1.6945

JOB |

Energies

Energy Value Units
SCF Done: -850.330770560 Eh
Zero-point correction 0.100890 Eh
Thermal correction to Energy 0.111305 Eh
Thermal correction to Enthalpy 0.112249 Eh
Thermal correction to Gibbs Free Energy 0.064115 Eh
Sum of electronic and zero-point Energies -850.229880 Eh
Sum of electronic and thermal Energies -850.219465 Eh
Sum of electronic and thermal Enthalpies -850.218521 Eh
Sum of electronic and thermal Free Energies -850.266655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4760 1.5630 1.3895 4.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8368 -65.3632 -62.9204 5.5807 -6.3372 -2.3983

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