GENERAL INFO

Title: 000012900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -946.376257502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7357 -0.4467 0.0005 8.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3427 -139.9975 -99.3075 -0.9542 0.0012 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -946.376259927 Eh
Zero-point correction 0.183757 Eh
Thermal correction to Energy 0.197762 Eh
Thermal correction to Enthalpy 0.198706 Eh
Thermal correction to Gibbs Free Energy 0.141923 Eh
Sum of electronic and zero-point Energies -946.192502 Eh
Sum of electronic and thermal Energies -946.178498 Eh
Sum of electronic and thermal Enthalpies -946.177554 Eh
Sum of electronic and thermal Free Energies -946.234337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7280 0.5798 0.0000 8.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0669 -139.9960 -99.3073 0.2526 0.0000 0.0139

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