GENERAL INFO

Title: 000299395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O4S
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: -1402.94519965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 6.5057 -0.6971 6.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1608 -140.8349 -131.5132 -16.7193 -2.4653 -5.0570

JOB |

Energies

Energy Value Units
SCF Done: -1402.94523415 Eh
Zero-point correction 0.249074 Eh
Thermal correction to Energy 0.269844 Eh
Thermal correction to Enthalpy 0.270788 Eh
Thermal correction to Gibbs Free Energy 0.195684 Eh
Sum of electronic and zero-point Energies -1402.696160 Eh
Sum of electronic and thermal Energies -1402.675390 Eh
Sum of electronic and thermal Enthalpies -1402.674446 Eh
Sum of electronic and thermal Free Energies -1402.749550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 6.1857 -2.1202 6.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3968 -132.4788 -137.1509 12.4062 -11.3836 7.2025

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