GENERAL INFO

Title: 000241011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -645.021142519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8477 1.9438 0.0649 6.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6466 -78.8137 -83.8568 -10.0697 0.0772 2.4215

JOB |

Energies

Energy Value Units
SCF Done: -645.021126686 Eh
Zero-point correction 0.162984 Eh
Thermal correction to Energy 0.174063 Eh
Thermal correction to Enthalpy 0.175007 Eh
Thermal correction to Gibbs Free Energy 0.125000 Eh
Sum of electronic and zero-point Energies -644.858142 Eh
Sum of electronic and thermal Energies -644.847064 Eh
Sum of electronic and thermal Enthalpies -644.846120 Eh
Sum of electronic and thermal Free Energies -644.896126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8304 1.9938 0.0884 6.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8706 -78.7026 -84.1674 10.0029 0.7733 -2.1160

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