GENERAL INFO

Title: 000240616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149498
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: -644.987612666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 -1.9982 1.7182 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3185 -92.9036 -77.1249 0.6041 0.6307 0.7792

JOB |

Energies

Energy Value Units
SCF Done: -644.987589967 Eh
Zero-point correction 0.161801 Eh
Thermal correction to Energy 0.173174 Eh
Thermal correction to Enthalpy 0.174118 Eh
Thermal correction to Gibbs Free Energy 0.122298 Eh
Sum of electronic and zero-point Energies -644.825789 Eh
Sum of electronic and thermal Energies -644.814416 Eh
Sum of electronic and thermal Enthalpies -644.813472 Eh
Sum of electronic and thermal Free Energies -644.865292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 2.1727 -1.4868 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3137 -92.9115 -77.0840 0.0825 -0.7217 -1.0177

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