GENERAL INFO

Title: 000020043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15133
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: -946.379230412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6984 1.7392 0.0400 5.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0519 -136.1832 -99.9580 5.3353 0.1399 0.0613

JOB |

Energies

Energy Value Units
SCF Done: -946.379227583 Eh
Zero-point correction 0.183244 Eh
Thermal correction to Energy 0.196983 Eh
Thermal correction to Enthalpy 0.197927 Eh
Thermal correction to Gibbs Free Energy 0.141785 Eh
Sum of electronic and zero-point Energies -946.195984 Eh
Sum of electronic and thermal Energies -946.182245 Eh
Sum of electronic and thermal Enthalpies -946.181300 Eh
Sum of electronic and thermal Free Energies -946.237443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6785 -1.8033 0.0007 5.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7985 -136.2896 -99.9561 4.8293 0.0366 -0.0622

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