GENERAL INFO

Title: 000229199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141770
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: -1402.87670971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7178 0.4508 -1.7837 6.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7697 -155.7852 -134.9829 10.1980 -2.1043 14.8774

JOB |

Energies

Energy Value Units
SCF Done: -1402.87669804 Eh
Zero-point correction 0.248608 Eh
Thermal correction to Energy 0.269237 Eh
Thermal correction to Enthalpy 0.270181 Eh
Thermal correction to Gibbs Free Energy 0.195147 Eh
Sum of electronic and zero-point Energies -1402.628090 Eh
Sum of electronic and thermal Energies -1402.607461 Eh
Sum of electronic and thermal Enthalpies -1402.606517 Eh
Sum of electronic and thermal Free Energies -1402.681551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7080 0.4301 -1.8184 6.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7770 -152.9959 -137.2646 11.2413 -3.3990 15.9596

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