GENERAL INFO

Title: 000276567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.035633471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1746 -1.5509 -0.1327 5.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0165 -69.8508 -76.7842 2.8681 -6.4146 0.1454

JOB |

Energies

Energy Value Units
SCF Done: -608.035645422 Eh
Zero-point correction 0.177929 Eh
Thermal correction to Energy 0.188286 Eh
Thermal correction to Enthalpy 0.189230 Eh
Thermal correction to Gibbs Free Energy 0.141605 Eh
Sum of electronic and zero-point Energies -607.857717 Eh
Sum of electronic and thermal Energies -607.847360 Eh
Sum of electronic and thermal Enthalpies -607.846415 Eh
Sum of electronic and thermal Free Energies -607.894041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1719 1.5091 0.4191 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8898 -69.6879 -76.2364 -2.7423 5.0189 -0.0483

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