GENERAL INFO

Title: 000000435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -608.147503439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0105 -2.6345 -2.2332 3.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0062 -87.4825 -78.7358 3.0979 9.3038 -0.4549

JOB |

Energies

Energy Value Units
SCF Done: -608.147487821 Eh
Zero-point correction 0.178069 Eh
Thermal correction to Energy 0.190343 Eh
Thermal correction to Enthalpy 0.191287 Eh
Thermal correction to Gibbs Free Energy 0.137162 Eh
Sum of electronic and zero-point Energies -607.969419 Eh
Sum of electronic and thermal Energies -607.957145 Eh
Sum of electronic and thermal Enthalpies -607.956201 Eh
Sum of electronic and thermal Free Energies -608.010326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9898 2.6075 2.2738 3.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8343 -87.7802 -77.7569 -1.8699 -9.9895 -0.4706

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