GENERAL INFO

Title: 000252465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O3S
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: -1345.07737483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5114 7.7949 0.4670 7.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3832 -136.5773 -120.2359 26.7074 7.2718 1.9042

JOB |

Energies

Energy Value Units
SCF Done: -1345.07734353 Eh
Zero-point correction 0.259682 Eh
Thermal correction to Energy 0.280559 Eh
Thermal correction to Enthalpy 0.281503 Eh
Thermal correction to Gibbs Free Energy 0.207909 Eh
Sum of electronic and zero-point Energies -1344.817662 Eh
Sum of electronic and thermal Energies -1344.796785 Eh
Sum of electronic and thermal Enthalpies -1344.795841 Eh
Sum of electronic and thermal Free Energies -1344.869435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6688 -6.9915 -3.4066 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1175 -129.4383 -126.2389 26.9868 8.2171 -7.7355

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