GENERAL INFO

Title: 000029960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.098743559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9844 -0.0018 1.5035 1.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7032 -62.9470 -78.0992 -0.0010 9.2127 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -570.098743621 Eh
Zero-point correction 0.172224 Eh
Thermal correction to Energy 0.183475 Eh
Thermal correction to Enthalpy 0.184419 Eh
Thermal correction to Gibbs Free Energy 0.134705 Eh
Sum of electronic and zero-point Energies -569.926520 Eh
Sum of electronic and thermal Energies -569.915269 Eh
Sum of electronic and thermal Enthalpies -569.914325 Eh
Sum of electronic and thermal Free Energies -569.964039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 0.0050 -1.5020 1.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5318 -62.9471 -77.9184 0.0227 -9.0737 0.0252

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