GENERAL INFO

Title: 000077519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 5
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: -947.802011304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9959 0.8162 2.7294 3.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4020 -117.0307 -107.8275 -2.1020 -22.8443 1.5227

JOB |

Energies

Energy Value Units
SCF Done: -947.802004515 Eh
Zero-point correction 0.208448 Eh
Thermal correction to Energy 0.225415 Eh
Thermal correction to Enthalpy 0.226359 Eh
Thermal correction to Gibbs Free Energy 0.159731 Eh
Sum of electronic and zero-point Energies -947.593556 Eh
Sum of electronic and thermal Energies -947.576590 Eh
Sum of electronic and thermal Enthalpies -947.575646 Eh
Sum of electronic and thermal Free Energies -947.642273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8504 -0.1946 -2.8887 3.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3503 -116.8105 -110.0371 -5.2291 20.6698 -1.4295

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