GENERAL INFO

Title: 000019262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -644.981582550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4151 2.0668 -2.0218 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5592 -75.5077 -88.2696 8.6731 -7.8025 5.6360

JOB |

Energies

Energy Value Units
SCF Done: -644.981552906 Eh
Zero-point correction 0.160122 Eh
Thermal correction to Energy 0.173424 Eh
Thermal correction to Enthalpy 0.174368 Eh
Thermal correction to Gibbs Free Energy 0.116209 Eh
Sum of electronic and zero-point Energies -644.821431 Eh
Sum of electronic and thermal Energies -644.808129 Eh
Sum of electronic and thermal Enthalpies -644.807185 Eh
Sum of electronic and thermal Free Energies -644.865344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9844 2.8712 1.4180 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7021 -79.0377 -80.7028 -10.2970 -2.3611 -5.5733

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