GENERAL INFO

Title: 000058454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35342
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: -570.076303077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2389 -2.5509 -1.1121 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5517 -70.7334 -72.6175 -1.3658 -3.1757 -4.7798

JOB |

Energies

Energy Value Units
SCF Done: -570.076295702 Eh
Zero-point correction 0.171457 Eh
Thermal correction to Energy 0.183303 Eh
Thermal correction to Enthalpy 0.184247 Eh
Thermal correction to Gibbs Free Energy 0.132125 Eh
Sum of electronic and zero-point Energies -569.904839 Eh
Sum of electronic and thermal Energies -569.892993 Eh
Sum of electronic and thermal Enthalpies -569.892049 Eh
Sum of electronic and thermal Free Energies -569.944171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1520 2.5781 1.0639 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7883 -71.0054 -72.0948 1.7384 3.3784 -4.4118

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