GENERAL INFO

Title: 000281473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175833
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: -607.168439720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6474 -1.9053 -0.3684 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5415 -79.8082 -71.7653 9.3156 3.9319 -7.7259

JOB |

Energies

Energy Value Units
SCF Done: -607.168448205 Eh
Zero-point correction 0.168354 Eh
Thermal correction to Energy 0.181783 Eh
Thermal correction to Enthalpy 0.182727 Eh
Thermal correction to Gibbs Free Energy 0.125492 Eh
Sum of electronic and zero-point Energies -607.000094 Eh
Sum of electronic and thermal Energies -606.986665 Eh
Sum of electronic and thermal Enthalpies -606.985721 Eh
Sum of electronic and thermal Free Energies -607.042957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2033 1.6536 -0.0597 2.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4927 -88.5127 -67.7132 5.0912 0.1507 1.6516

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