GENERAL INFO

Title: 000000937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 1 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -435.756941306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9803 2.1650 0.0237 8.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6770 -62.4191 -54.7740 5.6204 -0.0673 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -435.756940751 Eh
Zero-point correction 0.087443 Eh
Thermal correction to Energy 0.094453 Eh
Thermal correction to Enthalpy 0.095397 Eh
Thermal correction to Gibbs Free Energy 0.055353 Eh
Sum of electronic and zero-point Energies -435.669498 Eh
Sum of electronic and thermal Energies -435.662488 Eh
Sum of electronic and thermal Enthalpies -435.661544 Eh
Sum of electronic and thermal Free Energies -435.701588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8539 2.1119 0.0184 8.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9942 -62.6382 -54.7739 5.9175 -0.0511 -0.0030

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