GENERAL INFO

Title: 000273248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O2S
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: -867.547134377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6945 3.1524 -0.0006 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7179 -66.4000 -65.1338 9.9021 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -867.547133081 Eh
Zero-point correction 0.100696 Eh
Thermal correction to Energy 0.110251 Eh
Thermal correction to Enthalpy 0.111195 Eh
Thermal correction to Gibbs Free Energy 0.065362 Eh
Sum of electronic and zero-point Energies -867.446437 Eh
Sum of electronic and thermal Energies -867.436882 Eh
Sum of electronic and thermal Enthalpies -867.435938 Eh
Sum of electronic and thermal Free Energies -867.481771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7269 -3.1347 0.0006 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5794 -66.4594 -65.1338 -8.9961 0.0002 -0.0003

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