GENERAL INFO

Title: 000231389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140125
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: -532.037509094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8198 -0.3910 1.4825 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3286 -76.4521 -61.3438 7.5062 -2.9157 1.7971

JOB |

Energies

Energy Value Units
SCF Done: -532.037513888 Eh
Zero-point correction 0.166945 Eh
Thermal correction to Energy 0.177472 Eh
Thermal correction to Enthalpy 0.178416 Eh
Thermal correction to Gibbs Free Energy 0.130915 Eh
Sum of electronic and zero-point Energies -531.870569 Eh
Sum of electronic and thermal Energies -531.860042 Eh
Sum of electronic and thermal Enthalpies -531.859098 Eh
Sum of electronic and thermal Free Energies -531.906599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7958 -0.4443 1.5128 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8886 -76.1163 -61.4012 7.6547 -2.8095 1.7818

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