GENERAL INFO

Title: 000019318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12917
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: -570.009709194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6570 -0.8165 0.0060 9.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0648 -65.3413 -72.8498 -0.8833 -0.0318 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -570.009705654 Eh
Zero-point correction 0.172295 Eh
Thermal correction to Energy 0.183673 Eh
Thermal correction to Enthalpy 0.184617 Eh
Thermal correction to Gibbs Free Energy 0.134217 Eh
Sum of electronic and zero-point Energies -569.837410 Eh
Sum of electronic and thermal Energies -569.826033 Eh
Sum of electronic and thermal Enthalpies -569.825089 Eh
Sum of electronic and thermal Free Energies -569.875489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6522 0.8707 -0.0166 9.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1044 -65.3314 -72.8497 0.9402 0.0218 -0.0177

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