GENERAL INFO

Title: 000258576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O2S
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: -905.488495709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1011 1.4254 0.2910 4.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5287 -73.6199 -69.5360 8.0666 0.1757 0.4091

JOB |

Energies

Energy Value Units
SCF Done: -905.488503072 Eh
Zero-point correction 0.103830 Eh
Thermal correction to Energy 0.114186 Eh
Thermal correction to Enthalpy 0.115130 Eh
Thermal correction to Gibbs Free Energy 0.066542 Eh
Sum of electronic and zero-point Energies -905.384674 Eh
Sum of electronic and thermal Energies -905.374318 Eh
Sum of electronic and thermal Enthalpies -905.373373 Eh
Sum of electronic and thermal Free Energies -905.421962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0873 1.4929 -0.0040 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5541 -73.2633 -69.5809 7.6563 -0.0021 -0.0083

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