GENERAL INFO

Title: 000085607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 3
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: -796.240006972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3685 -3.3752 2.0561 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1141 -104.6494 -99.4075 -12.6955 1.2635 -3.9632

JOB |

Energies

Energy Value Units
SCF Done: -796.240007635 Eh
Zero-point correction 0.176418 Eh
Thermal correction to Energy 0.190363 Eh
Thermal correction to Enthalpy 0.191307 Eh
Thermal correction to Gibbs Free Energy 0.132987 Eh
Sum of electronic and zero-point Energies -796.063589 Eh
Sum of electronic and thermal Energies -796.049645 Eh
Sum of electronic and thermal Enthalpies -796.048701 Eh
Sum of electronic and thermal Free Energies -796.107021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3597 -3.3963 2.0312 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1485 -104.7747 -99.2924 -12.7781 1.0781 -4.0988

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