GENERAL INFO

Title: 000255996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155952
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: -570.060443523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 -0.9208 1.3581 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0604 -67.8223 -69.1202 -5.5830 1.5796 6.5219

JOB |

Energies

Energy Value Units
SCF Done: -570.060423521 Eh
Zero-point correction 0.172509 Eh
Thermal correction to Energy 0.184344 Eh
Thermal correction to Enthalpy 0.185288 Eh
Thermal correction to Gibbs Free Energy 0.132915 Eh
Sum of electronic and zero-point Energies -569.887915 Eh
Sum of electronic and thermal Energies -569.876080 Eh
Sum of electronic and thermal Enthalpies -569.875135 Eh
Sum of electronic and thermal Free Energies -569.927509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4938 -0.1663 -1.5679 2.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1465 -61.9015 -75.6108 3.2709 -3.7241 0.5501

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