GENERAL INFO

Title: 000232540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.033034767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6590 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9708 -85.1284 -66.4489 12.3220 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.033034853 Eh
Zero-point correction 0.175229 Eh
Thermal correction to Energy 0.184610 Eh
Thermal correction to Enthalpy 0.185555 Eh
Thermal correction to Gibbs Free Energy 0.140512 Eh
Sum of electronic and zero-point Energies -569.857805 Eh
Sum of electronic and thermal Energies -569.848424 Eh
Sum of electronic and thermal Enthalpies -569.847480 Eh
Sum of electronic and thermal Free Energies -569.892523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6591 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3937 -85.7056 -66.4573 -11.4793 -0.0005 0.0000

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