GENERAL INFO

Title: 000161122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 2 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: -490.902831489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8200 -0.1545 0.0024 8.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8702 -79.4305 -54.0054 -1.4616 0.0080 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -490.902864014 Eh
Zero-point correction 0.100648 Eh
Thermal correction to Energy 0.108423 Eh
Thermal correction to Enthalpy 0.109367 Eh
Thermal correction to Gibbs Free Energy 0.067917 Eh
Sum of electronic and zero-point Energies -490.802216 Eh
Sum of electronic and thermal Energies -490.794441 Eh
Sum of electronic and thermal Enthalpies -490.793497 Eh
Sum of electronic and thermal Free Energies -490.834947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6476 0.0603 0.0608 8.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2563 -67.1133 -66.3052 1.0061 0.9795 -12.6982

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