GENERAL INFO

Title: 000290213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2
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: -532.053622381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0994 -2.3029 0.0200 3.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3975 -49.8378 -68.3076 4.5418 -0.0176 0.0995

JOB |

Energies

Energy Value Units
SCF Done: -532.053593569 Eh
Zero-point correction 0.165904 Eh
Thermal correction to Energy 0.176782 Eh
Thermal correction to Enthalpy 0.177727 Eh
Thermal correction to Gibbs Free Energy 0.130134 Eh
Sum of electronic and zero-point Energies -531.887690 Eh
Sum of electronic and thermal Energies -531.876811 Eh
Sum of electronic and thermal Enthalpies -531.875867 Eh
Sum of electronic and thermal Free Energies -531.923459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 2.0989 0.0266 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1663 -49.2469 -68.3083 3.1212 0.0381 -0.0428

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