GENERAL INFO

Title: 000289855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.589927245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5478 0.5889 2.4438 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2622 -108.0191 -99.3624 -0.3150 -19.2201 6.4753

JOB |

Energies

Energy Value Units
SCF Done: -798.589947723 Eh
Zero-point correction 0.220774 Eh
Thermal correction to Energy 0.235944 Eh
Thermal correction to Enthalpy 0.236889 Eh
Thermal correction to Gibbs Free Energy 0.177097 Eh
Sum of electronic and zero-point Energies -798.369174 Eh
Sum of electronic and thermal Energies -798.354003 Eh
Sum of electronic and thermal Enthalpies -798.353059 Eh
Sum of electronic and thermal Free Energies -798.412851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5344 -0.3237 -2.5013 2.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0191 -109.2348 -98.0397 -1.9506 18.8359 5.2629

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