GENERAL INFO

Title: 000235524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137267
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: -608.159245612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9693 -0.3215 1.1041 3.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4746 -96.3066 -75.0465 9.3334 1.3787 6.2625

JOB |

Energies

Energy Value Units
SCF Done: -608.159241572 Eh
Zero-point correction 0.177750 Eh
Thermal correction to Energy 0.190254 Eh
Thermal correction to Enthalpy 0.191198 Eh
Thermal correction to Gibbs Free Energy 0.137906 Eh
Sum of electronic and zero-point Energies -607.981492 Eh
Sum of electronic and thermal Energies -607.968988 Eh
Sum of electronic and thermal Enthalpies -607.968044 Eh
Sum of electronic and thermal Free Energies -608.021335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8740 2.1620 1.3974 3.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2956 -76.7223 -74.9119 12.9938 1.3304 -4.2418

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