GENERAL INFO

Title: 000245242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N6O4S
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: -1643.71079786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -13.9505 0.0003 13.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7251 -171.6810 -163.4492 0.0135 10.0022 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1643.71080075 Eh
Zero-point correction 0.291744 Eh
Thermal correction to Energy 0.316150 Eh
Thermal correction to Enthalpy 0.317094 Eh
Thermal correction to Gibbs Free Energy 0.236391 Eh
Sum of electronic and zero-point Energies -1643.419057 Eh
Sum of electronic and thermal Energies -1643.394651 Eh
Sum of electronic and thermal Enthalpies -1643.393707 Eh
Sum of electronic and thermal Free Energies -1643.474409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 -13.9507 -0.0003 13.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6494 -169.8008 -164.5248 0.0077 9.6290 0.0039

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