GENERAL INFO

Title: 000150140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100131
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: -644.963267319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 -0.3824 0.6964 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2492 -74.8141 -84.4066 -14.3435 1.1095 0.4417

JOB |

Energies

Energy Value Units
SCF Done: -644.963272525 Eh
Zero-point correction 0.161794 Eh
Thermal correction to Energy 0.173162 Eh
Thermal correction to Enthalpy 0.174106 Eh
Thermal correction to Gibbs Free Energy 0.123637 Eh
Sum of electronic and zero-point Energies -644.801479 Eh
Sum of electronic and thermal Energies -644.790111 Eh
Sum of electronic and thermal Enthalpies -644.789167 Eh
Sum of electronic and thermal Free Energies -644.839635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9726 0.4370 0.6794 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8331 -75.6547 -84.3923 -14.5797 -1.0115 -0.3792

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