GENERAL INFO

Title: 000018194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 N 1 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: -890.018986142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7228 7.4601 -0.0077 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5102 -102.3046 -99.7950 11.0533 0.0282 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -890.018981903 Eh
Zero-point correction 0.147338 Eh
Thermal correction to Energy 0.160488 Eh
Thermal correction to Enthalpy 0.161432 Eh
Thermal correction to Gibbs Free Energy 0.107058 Eh
Sum of electronic and zero-point Energies -889.871644 Eh
Sum of electronic and thermal Energies -889.858494 Eh
Sum of electronic and thermal Enthalpies -889.857550 Eh
Sum of electronic and thermal Free Energies -889.911924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6498 7.4668 0.0077 7.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6684 -101.6644 -99.7951 -11.0809 0.0278 -0.0030

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