GENERAL INFO

Title: 000229085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2S
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: -1058.93061060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2871 0.0897 -0.3077 4.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0486 -90.5635 -93.7280 -14.7826 -0.8832 1.3022

JOB |

Energies

Energy Value Units
SCF Done: -1058.93062353 Eh
Zero-point correction 0.150162 Eh
Thermal correction to Energy 0.163152 Eh
Thermal correction to Enthalpy 0.164096 Eh
Thermal correction to Gibbs Free Energy 0.109456 Eh
Sum of electronic and zero-point Energies -1058.780462 Eh
Sum of electronic and thermal Energies -1058.767472 Eh
Sum of electronic and thermal Enthalpies -1058.766527 Eh
Sum of electronic and thermal Free Energies -1058.821168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1775 1.0148 0.0013 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8155 -96.9465 -93.9265 15.3958 0.0132 -0.0047

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