GENERAL INFO

Title: 000233615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O3S
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: -1303.46503170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5516 -0.6015 0.0017 6.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8758 -115.5485 -125.1743 -27.6515 0.0133 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1303.46503217 Eh
Zero-point correction 0.187672 Eh
Thermal correction to Energy 0.204327 Eh
Thermal correction to Enthalpy 0.205271 Eh
Thermal correction to Gibbs Free Energy 0.140848 Eh
Sum of electronic and zero-point Energies -1303.277361 Eh
Sum of electronic and thermal Energies -1303.260705 Eh
Sum of electronic and thermal Enthalpies -1303.259761 Eh
Sum of electronic and thermal Free Energies -1303.324184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5524 0.5922 0.0007 6.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8160 -115.3548 -125.1743 -26.9346 -0.0024 -0.0011

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