GENERAL INFO

Title: 000253695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158166
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: -798.592357370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2456 1.2160 0.5108 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4463 -108.2848 -100.9554 4.8852 -2.5856 7.5982

JOB |

Energies

Energy Value Units
SCF Done: -798.592324933 Eh
Zero-point correction 0.220305 Eh
Thermal correction to Energy 0.236276 Eh
Thermal correction to Enthalpy 0.237220 Eh
Thermal correction to Gibbs Free Energy 0.176788 Eh
Sum of electronic and zero-point Energies -798.372020 Eh
Sum of electronic and thermal Energies -798.356049 Eh
Sum of electronic and thermal Enthalpies -798.355104 Eh
Sum of electronic and thermal Free Energies -798.415537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2274 1.1565 0.6957 2.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4126 -109.5033 -99.5644 5.4732 -2.6584 6.5005

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