GENERAL INFO

Title: 000212267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N5O2
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: -1002.27634358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0202 7.6145 -0.9183 7.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4186 -110.3022 -132.5803 2.3898 -5.6315 -5.7639

JOB |

Energies

Energy Value Units
SCF Done: -1002.27636733 Eh
Zero-point correction 0.263059 Eh
Thermal correction to Energy 0.281133 Eh
Thermal correction to Enthalpy 0.282077 Eh
Thermal correction to Gibbs Free Energy 0.213957 Eh
Sum of electronic and zero-point Energies -1002.013308 Eh
Sum of electronic and thermal Energies -1001.995234 Eh
Sum of electronic and thermal Enthalpies -1001.994290 Eh
Sum of electronic and thermal Free Energies -1002.062410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4882 7.1189 0.2405 7.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8117 -108.5914 -133.0042 -2.6508 -5.2865 5.1045

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