GENERAL INFO

Title: 000223987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.167469899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 -0.3532 1.1570 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8399 -80.6033 -80.9653 -3.3033 -2.9127 -4.0986

JOB |

Energies

Energy Value Units
SCF Done: -608.167469183 Eh
Zero-point correction 0.180141 Eh
Thermal correction to Energy 0.191682 Eh
Thermal correction to Enthalpy 0.192626 Eh
Thermal correction to Gibbs Free Energy 0.141608 Eh
Sum of electronic and zero-point Energies -607.987329 Eh
Sum of electronic and thermal Energies -607.975787 Eh
Sum of electronic and thermal Enthalpies -607.974843 Eh
Sum of electronic and thermal Free Energies -608.025861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2673 -0.8209 1.3454 3.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8757 -84.2175 -75.7733 -4.3549 -5.5566 -1.6097

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