GENERAL INFO

Title: 000283399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180234
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: -1402.88349454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1977 1.9283 -4.2302 6.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7487 -125.6084 -134.8964 -38.4314 1.2618 10.2476

JOB |

Energies

Energy Value Units
SCF Done: -1402.88351430 Eh
Zero-point correction 0.248999 Eh
Thermal correction to Energy 0.270460 Eh
Thermal correction to Enthalpy 0.271404 Eh
Thermal correction to Gibbs Free Energy 0.193301 Eh
Sum of electronic and zero-point Energies -1402.634515 Eh
Sum of electronic and thermal Energies -1402.613054 Eh
Sum of electronic and thermal Enthalpies -1402.612110 Eh
Sum of electronic and thermal Free Energies -1402.690213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3187 1.4707 -4.2639 6.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9746 -127.2206 -135.9611 -40.3301 3.2342 9.8824

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