GENERAL INFO

Title: 000272536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171166
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: -608.075393084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3728 -0.2073 -1.5395 4.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8371 -72.8258 -73.1832 -7.2578 -3.6385 -3.3541

JOB |

Energies

Energy Value Units
SCF Done: -608.075414000 Eh
Zero-point correction 0.178358 Eh
Thermal correction to Energy 0.190012 Eh
Thermal correction to Enthalpy 0.190956 Eh
Thermal correction to Gibbs Free Energy 0.139760 Eh
Sum of electronic and zero-point Energies -607.897056 Eh
Sum of electronic and thermal Energies -607.885402 Eh
Sum of electronic and thermal Enthalpies -607.884458 Eh
Sum of electronic and thermal Free Energies -607.935654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3549 0.6919 1.4450 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0399 -74.8647 -71.5905 8.1731 1.6578 -3.0881

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