GENERAL INFO

Title: 000278189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177152
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: -814.903784154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 -1.6848 -3.5347 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7188 -91.4198 -102.7636 -5.3134 3.5321 0.9562

JOB |

Energies

Energy Value Units
SCF Done: -814.903813466 Eh
Zero-point correction 0.226562 Eh
Thermal correction to Energy 0.241884 Eh
Thermal correction to Enthalpy 0.242828 Eh
Thermal correction to Gibbs Free Energy 0.183769 Eh
Sum of electronic and zero-point Energies -814.677252 Eh
Sum of electronic and thermal Energies -814.661930 Eh
Sum of electronic and thermal Enthalpies -814.660985 Eh
Sum of electronic and thermal Free Energies -814.720044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 -3.8009 -1.0824 4.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0417 -102.6056 -92.5313 -1.0457 3.5981 2.9617

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