GENERAL INFO

Title: 000221243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2S
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: -1098.06021261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0797 1.8000 -0.5934 2.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7066 -113.2397 -93.8038 11.0446 -15.1887 -7.4588

JOB |

Energies

Energy Value Units
SCF Done: -1098.06021751 Eh
Zero-point correction 0.176206 Eh
Thermal correction to Energy 0.190857 Eh
Thermal correction to Enthalpy 0.191801 Eh
Thermal correction to Gibbs Free Energy 0.131826 Eh
Sum of electronic and zero-point Energies -1097.884011 Eh
Sum of electronic and thermal Energies -1097.869360 Eh
Sum of electronic and thermal Enthalpies -1097.868416 Eh
Sum of electronic and thermal Free Energies -1097.928392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8485 -2.1194 -0.0934 2.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9213 -106.2551 -107.1197 -16.2689 6.3116 -9.0314

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