GENERAL INFO

Title: 000084684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 1
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: -415.158954661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7515 0.0001 -0.0010 0.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8557 -40.4718 -52.7480 0.0013 -0.0028 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -415.158954662 Eh
Zero-point correction 0.089109 Eh
Thermal correction to Energy 0.096124 Eh
Thermal correction to Enthalpy 0.097068 Eh
Thermal correction to Gibbs Free Energy 0.057427 Eh
Sum of electronic and zero-point Energies -415.069845 Eh
Sum of electronic and thermal Energies -415.062830 Eh
Sum of electronic and thermal Enthalpies -415.061886 Eh
Sum of electronic and thermal Free Energies -415.101528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 0.0001 0.0010 0.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0100 -40.4718 -52.7480 0.0000 -0.0029 -0.0003

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