GENERAL INFO

Title: 000219807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.401904475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1009 -2.1996 0.5408 2.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2554 -104.4406 -108.4888 25.2754 -2.6924 2.0125

JOB |

Energies

Energy Value Units
SCF Done: -835.401920171 Eh
Zero-point correction 0.203497 Eh
Thermal correction to Energy 0.218698 Eh
Thermal correction to Enthalpy 0.219642 Eh
Thermal correction to Gibbs Free Energy 0.158742 Eh
Sum of electronic and zero-point Energies -835.198424 Eh
Sum of electronic and thermal Energies -835.183222 Eh
Sum of electronic and thermal Enthalpies -835.182278 Eh
Sum of electronic and thermal Free Energies -835.243178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2887 -2.1391 -0.3245 2.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6556 -100.1718 -108.0022 -26.6607 -0.2393 -2.1981

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