GENERAL INFO

Title: 000135869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70087
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: -570.072955700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7319 -0.5045 3.3009 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9694 -69.6325 -68.1155 14.4769 4.3060 -1.3167

JOB |

Energies

Energy Value Units
SCF Done: -570.072971699 Eh
Zero-point correction 0.171670 Eh
Thermal correction to Energy 0.183427 Eh
Thermal correction to Enthalpy 0.184371 Eh
Thermal correction to Gibbs Free Energy 0.133123 Eh
Sum of electronic and zero-point Energies -569.901302 Eh
Sum of electronic and thermal Energies -569.889545 Eh
Sum of electronic and thermal Enthalpies -569.888601 Eh
Sum of electronic and thermal Free Energies -569.939848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7570 1.2605 3.0700 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7052 -67.3693 -68.1303 13.5823 -6.7159 0.9624

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