GENERAL INFO

Title: 000192905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 3 O 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.744643609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1408 -0.0016 -3.5138 7.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5217 -63.9709 -73.7175 -0.0023 -16.0716 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -943.744651856 Eh
Zero-point correction 0.118764 Eh
Thermal correction to Energy 0.130742 Eh
Thermal correction to Enthalpy 0.131686 Eh
Thermal correction to Gibbs Free Energy 0.080158 Eh
Sum of electronic and zero-point Energies -943.625888 Eh
Sum of electronic and thermal Energies -943.613910 Eh
Sum of electronic and thermal Enthalpies -943.612965 Eh
Sum of electronic and thermal Free Energies -943.664494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8668 0.0003 3.6372 9.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6162 -63.9708 -74.6857 -0.0021 13.7731 0.0001

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