GENERAL INFO

Title: 000121025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92696
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: -645.003493667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6731 -1.0417 -0.0988 1.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0947 -78.5290 -84.8171 -11.0897 -0.8159 0.5325

JOB |

Energies

Energy Value Units
SCF Done: -645.003499182 Eh
Zero-point correction 0.163039 Eh
Thermal correction to Energy 0.174328 Eh
Thermal correction to Enthalpy 0.175273 Eh
Thermal correction to Gibbs Free Energy 0.124304 Eh
Sum of electronic and zero-point Energies -644.840460 Eh
Sum of electronic and thermal Energies -644.829171 Eh
Sum of electronic and thermal Enthalpies -644.828227 Eh
Sum of electronic and thermal Free Energies -644.879195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6771 -1.0440 -0.0014 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1711 -78.5591 -84.8649 10.9320 0.0157 -0.0266

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