GENERAL INFO

Title: 000231367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140143
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: -608.174679092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4059 7.2085 0.0000 8.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7773 -73.7278 -79.7058 3.6152 0.0025 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -608.174678672 Eh
Zero-point correction 0.178195 Eh
Thermal correction to Energy 0.190713 Eh
Thermal correction to Enthalpy 0.191657 Eh
Thermal correction to Gibbs Free Energy 0.138811 Eh
Sum of electronic and zero-point Energies -607.996483 Eh
Sum of electronic and thermal Energies -607.983966 Eh
Sum of electronic and thermal Enthalpies -607.983022 Eh
Sum of electronic and thermal Free Energies -608.035868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4329 7.1919 0.0000 8.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1330 -74.0994 -79.7057 3.1575 0.0040 0.0001

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