GENERAL INFO

Title: 000292813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4O3S
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: -996.633526611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2852 6.3838 -0.0138 8.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7107 -81.7245 -73.5270 13.6977 -0.0363 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -996.633525355 Eh
Zero-point correction 0.094285 Eh
Thermal correction to Energy 0.106191 Eh
Thermal correction to Enthalpy 0.107135 Eh
Thermal correction to Gibbs Free Energy 0.052720 Eh
Sum of electronic and zero-point Energies -996.539240 Eh
Sum of electronic and thermal Energies -996.527335 Eh
Sum of electronic and thermal Enthalpies -996.526390 Eh
Sum of electronic and thermal Free Energies -996.580805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3466 -6.3227 0.0021 8.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9154 -84.1437 -73.5268 12.8685 -0.0043 -0.0018

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