GENERAL INFO

Title: 000175786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5 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: -849.792022995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4004 6.8794 -0.7725 7.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3704 -120.4518 -111.0691 5.8905 -4.3206 0.4280

JOB |

Energies

Energy Value Units
SCF Done: -849.792034807 Eh
Zero-point correction 0.222223 Eh
Thermal correction to Energy 0.238752 Eh
Thermal correction to Enthalpy 0.239696 Eh
Thermal correction to Gibbs Free Energy 0.175292 Eh
Sum of electronic and zero-point Energies -849.569811 Eh
Sum of electronic and thermal Energies -849.553283 Eh
Sum of electronic and thermal Enthalpies -849.552339 Eh
Sum of electronic and thermal Free Energies -849.616742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4221 -6.8257 -1.1284 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1418 -120.6947 -110.9133 4.8657 4.9669 -0.5665

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