GENERAL INFO

Title: 000199035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -886.665797312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 -1.8249 -0.0025 1.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2671 -77.2817 -80.3029 -12.4310 -0.0062 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -886.665788290 Eh
Zero-point correction 0.125523 Eh
Thermal correction to Energy 0.135617 Eh
Thermal correction to Enthalpy 0.136562 Eh
Thermal correction to Gibbs Free Energy 0.089353 Eh
Sum of electronic and zero-point Energies -886.540265 Eh
Sum of electronic and thermal Energies -886.530171 Eh
Sum of electronic and thermal Enthalpies -886.529227 Eh
Sum of electronic and thermal Free Energies -886.576435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3341 -1.8094 0.0025 1.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1571 -79.1295 -80.3031 9.9923 -0.0056 0.0028

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