GENERAL INFO

Title: 000248214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.732559155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1165 6.9984 1.3028 7.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9521 -95.7615 -108.5744 -26.5620 7.1164 2.5195

JOB |

Energies

Energy Value Units
SCF Done: -873.732542998 Eh
Zero-point correction 0.225886 Eh
Thermal correction to Energy 0.242547 Eh
Thermal correction to Enthalpy 0.243491 Eh
Thermal correction to Gibbs Free Energy 0.178140 Eh
Sum of electronic and zero-point Energies -873.506657 Eh
Sum of electronic and thermal Energies -873.489996 Eh
Sum of electronic and thermal Enthalpies -873.489052 Eh
Sum of electronic and thermal Free Energies -873.554403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8492 6.8771 -2.1074 7.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0702 -97.6245 -107.8800 28.6210 3.6827 -3.0763

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