GENERAL INFO

Title: 000085591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54150
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: -570.009794301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7175 -0.3120 -0.2895 8.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5160 -69.2517 -72.6624 -4.6057 -0.2405 0.3720

JOB |

Energies

Energy Value Units
SCF Done: -570.009787835 Eh
Zero-point correction 0.171102 Eh
Thermal correction to Energy 0.182726 Eh
Thermal correction to Enthalpy 0.183670 Eh
Thermal correction to Gibbs Free Energy 0.133642 Eh
Sum of electronic and zero-point Energies -569.838686 Eh
Sum of electronic and thermal Energies -569.827062 Eh
Sum of electronic and thermal Enthalpies -569.826117 Eh
Sum of electronic and thermal Free Energies -569.876145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7150 -0.4811 0.0026 8.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1674 -69.0421 -72.6905 -4.6957 0.0329 -0.0138

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