GENERAL INFO

Title: 000095929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -908.861250560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3633 1.6582 0.0965 9.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4422 -105.7292 -121.1906 5.9266 0.4275 0.4778

JOB |

Energies

Energy Value Units
SCF Done: -908.861254119 Eh
Zero-point correction 0.238024 Eh
Thermal correction to Energy 0.255104 Eh
Thermal correction to Enthalpy 0.256048 Eh
Thermal correction to Gibbs Free Energy 0.190337 Eh
Sum of electronic and zero-point Energies -908.623230 Eh
Sum of electronic and thermal Energies -908.606151 Eh
Sum of electronic and thermal Enthalpies -908.605206 Eh
Sum of electronic and thermal Free Energies -908.670917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3702 -1.6214 0.0031 9.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8459 -105.6477 -121.2040 -5.5395 -0.0041 0.0210

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