GENERAL INFO

Title: 000057697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 6 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: -788.553698565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2717 -1.4354 0.0107 4.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8297 -104.5388 -98.5059 5.8795 -0.0319 0.0409

JOB |

Energies

Energy Value Units
SCF Done: -788.553698540 Eh
Zero-point correction 0.178143 Eh
Thermal correction to Energy 0.191406 Eh
Thermal correction to Enthalpy 0.192350 Eh
Thermal correction to Gibbs Free Energy 0.137109 Eh
Sum of electronic and zero-point Energies -788.375556 Eh
Sum of electronic and thermal Energies -788.362292 Eh
Sum of electronic and thermal Enthalpies -788.361348 Eh
Sum of electronic and thermal Free Energies -788.416590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2494 1.5001 0.0042 4.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8434 -104.7133 -98.5056 5.3878 0.0383 -0.0236

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