GENERAL INFO

Title: 000272271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N3O3S
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: -979.518072862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0962 -0.2875 0.1811 5.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4550 -81.1688 -75.3124 5.1231 0.1127 0.1601

JOB |

Energies

Energy Value Units
SCF Done: -979.518077005 Eh
Zero-point correction 0.088125 Eh
Thermal correction to Energy 0.097733 Eh
Thermal correction to Enthalpy 0.098678 Eh
Thermal correction to Gibbs Free Energy 0.052947 Eh
Sum of electronic and zero-point Energies -979.429952 Eh
Sum of electronic and thermal Energies -979.420344 Eh
Sum of electronic and thermal Enthalpies -979.419399 Eh
Sum of electronic and thermal Free Energies -979.465130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0101 -0.9913 0.0013 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2421 -79.5611 -75.2881 -5.7778 0.0150 0.0051

Report data Creative Commons License
This HTML file Creative Commons License