GENERAL INFO

Title: 000271572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171942
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: -532.034967755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4786 3.3325 -0.0020 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1291 -63.7598 -68.5497 3.4969 0.0125 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -532.034968879 Eh
Zero-point correction 0.166301 Eh
Thermal correction to Energy 0.178059 Eh
Thermal correction to Enthalpy 0.179003 Eh
Thermal correction to Gibbs Free Energy 0.128182 Eh
Sum of electronic and zero-point Energies -531.868668 Eh
Sum of electronic and thermal Energies -531.856910 Eh
Sum of electronic and thermal Enthalpies -531.855966 Eh
Sum of electronic and thermal Free Energies -531.906787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4110 -3.3616 -0.0029 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7158 -64.0371 -68.5497 2.7324 -0.0138 0.0003

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