GENERAL INFO

Title: 000066184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -870.971367748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0866 -2.8102 -0.0019 10.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2392 -117.6640 -110.1513 -8.0518 0.0019 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -870.971360588 Eh
Zero-point correction 0.234050 Eh
Thermal correction to Energy 0.250295 Eh
Thermal correction to Enthalpy 0.251240 Eh
Thermal correction to Gibbs Free Energy 0.190950 Eh
Sum of electronic and zero-point Energies -870.737311 Eh
Sum of electronic and thermal Energies -870.721065 Eh
Sum of electronic and thermal Enthalpies -870.720121 Eh
Sum of electronic and thermal Free Energies -870.780411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0517 -2.9325 0.0020 10.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5994 -117.6910 -110.1514 7.5628 0.0028 0.0027

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