GENERAL INFO

Title: 000252090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O4
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: -814.963210984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4406 -3.7906 1.4576 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1202 -90.5979 -96.0588 4.0559 -12.9297 -3.0207

JOB |

Energies

Energy Value Units
SCF Done: -814.963192291 Eh
Zero-point correction 0.225729 Eh
Thermal correction to Energy 0.242364 Eh
Thermal correction to Enthalpy 0.243308 Eh
Thermal correction to Gibbs Free Energy 0.177441 Eh
Sum of electronic and zero-point Energies -814.737463 Eh
Sum of electronic and thermal Energies -814.720829 Eh
Sum of electronic and thermal Enthalpies -814.719884 Eh
Sum of electronic and thermal Free Energies -814.785751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3705 -4.0371 -0.7316 4.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6416 -90.4531 -98.1358 11.1712 -7.8862 1.1919

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