GENERAL INFO

Title: 000278776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.178247994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4555 -3.1128 1.9722 5.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2903 -77.2852 -70.3299 -5.2194 1.6613 -1.2784

JOB |

Energies

Energy Value Units
SCF Done: -607.178244769 Eh
Zero-point correction 0.171057 Eh
Thermal correction to Energy 0.183025 Eh
Thermal correction to Enthalpy 0.183970 Eh
Thermal correction to Gibbs Free Energy 0.132476 Eh
Sum of electronic and zero-point Energies -607.007188 Eh
Sum of electronic and thermal Energies -606.995219 Eh
Sum of electronic and thermal Enthalpies -606.994275 Eh
Sum of electronic and thermal Free Energies -607.045768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5638 -3.1336 -1.6679 5.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7325 -77.5343 -70.9503 4.7531 0.7392 2.6219

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