GENERAL INFO

Title: 000187223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -811.861382775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 5.5642 -0.6601 6.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4596 -98.9202 -109.1291 -34.8327 4.3575 -0.2753

JOB |

Energies

Energy Value Units
SCF Done: -811.861392336 Eh
Zero-point correction 0.219783 Eh
Thermal correction to Energy 0.234346 Eh
Thermal correction to Enthalpy 0.235290 Eh
Thermal correction to Gibbs Free Energy 0.177483 Eh
Sum of electronic and zero-point Energies -811.641609 Eh
Sum of electronic and thermal Energies -811.627047 Eh
Sum of electronic and thermal Enthalpies -811.626102 Eh
Sum of electronic and thermal Free Energies -811.683910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 -5.6507 0.0525 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1130 -100.3214 -109.0410 -34.6961 -0.4904 -0.1227

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