GENERAL INFO

Title: 000117918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -568.872405751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2053 3.7247 -0.2661 9.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7138 -64.3917 -70.1183 -0.8144 -0.7051 0.1799

JOB |

Energies

Energy Value Units
SCF Done: -568.872418914 Eh
Zero-point correction 0.147657 Eh
Thermal correction to Energy 0.159442 Eh
Thermal correction to Enthalpy 0.160386 Eh
Thermal correction to Gibbs Free Energy 0.110175 Eh
Sum of electronic and zero-point Energies -568.724761 Eh
Sum of electronic and thermal Energies -568.712977 Eh
Sum of electronic and thermal Enthalpies -568.712033 Eh
Sum of electronic and thermal Free Energies -568.762244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5646 -2.6835 0.0077 9.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0598 -64.5791 -70.0901 -2.8060 0.0043 -0.0077

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