GENERAL INFO

Title: 000250718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155629
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: -532.065667504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4508 -3.0701 -0.7935 5.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5751 -65.1110 -65.4406 -5.4229 1.7203 2.0402

JOB |

Energies

Energy Value Units
SCF Done: -532.065675026 Eh
Zero-point correction 0.167992 Eh
Thermal correction to Energy 0.178593 Eh
Thermal correction to Enthalpy 0.179537 Eh
Thermal correction to Gibbs Free Energy 0.130684 Eh
Sum of electronic and zero-point Energies -531.897683 Eh
Sum of electronic and thermal Energies -531.887082 Eh
Sum of electronic and thermal Enthalpies -531.886138 Eh
Sum of electronic and thermal Free Energies -531.934991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4985 -2.9971 -0.8030 5.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5792 -65.2966 -65.4114 -5.2170 1.7334 2.0872

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