GENERAL INFO

Title: 000010729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.054736017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1667 10.2795 0.0003 10.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5579 -71.5746 -74.9275 -23.1298 -0.0037 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -655.054741614 Eh
Zero-point correction 0.121518 Eh
Thermal correction to Energy 0.132121 Eh
Thermal correction to Enthalpy 0.133065 Eh
Thermal correction to Gibbs Free Energy 0.085104 Eh
Sum of electronic and zero-point Energies -654.933224 Eh
Sum of electronic and thermal Energies -654.922621 Eh
Sum of electronic and thermal Enthalpies -654.921677 Eh
Sum of electronic and thermal Free Energies -654.969638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3198 -10.2310 0.0003 10.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0966 -73.8116 -74.9276 -22.6754 0.0036 -0.0022

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