GENERAL INFO

Title: 000022704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.644030284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4744 0.0435 0.0003 8.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9165 -78.8404 -83.8874 -8.4482 0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -981.644035391 Eh
Zero-point correction 0.118098 Eh
Thermal correction to Energy 0.128844 Eh
Thermal correction to Enthalpy 0.129788 Eh
Thermal correction to Gibbs Free Energy 0.081154 Eh
Sum of electronic and zero-point Energies -981.525937 Eh
Sum of electronic and thermal Energies -981.515191 Eh
Sum of electronic and thermal Enthalpies -981.514247 Eh
Sum of electronic and thermal Free Energies -981.562882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4622 0.4575 0.0003 8.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0382 -79.6746 -83.8875 -6.8642 -0.0016 -0.0001

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