GENERAL INFO

Title: 000097049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 O 4
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: -738.833109630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2677 -1.3900 0.4331 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1529 -82.6692 -85.4065 -3.1687 -24.4952 2.2104

JOB |

Energies

Energy Value Units
SCF Done: -738.833130817 Eh
Zero-point correction 0.213244 Eh
Thermal correction to Energy 0.229376 Eh
Thermal correction to Enthalpy 0.230320 Eh
Thermal correction to Gibbs Free Energy 0.165811 Eh
Sum of electronic and zero-point Energies -738.619887 Eh
Sum of electronic and thermal Energies -738.603755 Eh
Sum of electronic and thermal Enthalpies -738.602810 Eh
Sum of electronic and thermal Free Energies -738.667319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2471 0.6721 1.3277 2.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5206 -87.6340 -82.1267 -22.8263 8.4578 -0.4011

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