GENERAL INFO

Title: 000269792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O2
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: -907.694951970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7169 0.2358 0.0100 2.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7018 -112.5395 -119.1238 -1.4668 0.0641 -0.3154

JOB |

Energies

Energy Value Units
SCF Done: -907.694955253 Eh
Zero-point correction 0.214129 Eh
Thermal correction to Energy 0.229506 Eh
Thermal correction to Enthalpy 0.230450 Eh
Thermal correction to Gibbs Free Energy 0.170984 Eh
Sum of electronic and zero-point Energies -907.480826 Eh
Sum of electronic and thermal Energies -907.465449 Eh
Sum of electronic and thermal Enthalpies -907.464505 Eh
Sum of electronic and thermal Free Energies -907.523972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7175 -0.2274 -0.0245 2.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7578 -112.5145 -119.1382 1.4802 0.0471 0.0653

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