GENERAL INFO

Title: 000290570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182535
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: -798.690951925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8651 0.4908 2.9532 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3311 -100.1594 -95.4421 1.9472 4.8134 3.5082

JOB |

Energies

Energy Value Units
SCF Done: -798.690958488 Eh
Zero-point correction 0.224288 Eh
Thermal correction to Energy 0.239013 Eh
Thermal correction to Enthalpy 0.239957 Eh
Thermal correction to Gibbs Free Energy 0.180870 Eh
Sum of electronic and zero-point Energies -798.466670 Eh
Sum of electronic and thermal Energies -798.451945 Eh
Sum of electronic and thermal Enthalpies -798.451001 Eh
Sum of electronic and thermal Free Energies -798.510088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8753 -2.9798 -0.1574 4.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1160 -93.8339 -101.3615 -4.6844 0.4568 -2.7954

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