GENERAL INFO

Title: 000295874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2S
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: -1023.36462107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7400 5.5431 1.2264 6.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7198 -94.1085 -83.5719 1.5559 0.8976 3.7629

JOB |

Energies

Energy Value Units
SCF Done: -1023.36465233 Eh
Zero-point correction 0.188665 Eh
Thermal correction to Energy 0.203677 Eh
Thermal correction to Enthalpy 0.204621 Eh
Thermal correction to Gibbs Free Energy 0.144754 Eh
Sum of electronic and zero-point Energies -1023.175987 Eh
Sum of electronic and thermal Energies -1023.160976 Eh
Sum of electronic and thermal Enthalpies -1023.160032 Eh
Sum of electronic and thermal Free Energies -1023.219898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8448 5.5441 -0.9522 6.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2657 -88.8409 -87.6292 0.5746 1.0005 4.8952

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