GENERAL INFO

Title: 000223329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.373793138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3859 6.4480 -0.3892 7.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5894 -91.0756 -95.2591 -21.7661 0.6286 -1.9452

JOB |

Energies

Energy Value Units
SCF Done: -797.373707717 Eh
Zero-point correction 0.199725 Eh
Thermal correction to Energy 0.214017 Eh
Thermal correction to Enthalpy 0.214961 Eh
Thermal correction to Gibbs Free Energy 0.156665 Eh
Sum of electronic and zero-point Energies -797.173982 Eh
Sum of electronic and thermal Energies -797.159691 Eh
Sum of electronic and thermal Enthalpies -797.158746 Eh
Sum of electronic and thermal Free Energies -797.217042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0041 6.6282 0.9991 7.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6593 -92.8798 -96.2729 -21.6127 -4.0311 -2.5544

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