GENERAL INFO

Title: 000100687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -831.534762891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7434 -0.8089 0.2039 5.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1408 -113.5489 -101.1418 -0.6620 0.0970 7.6459

JOB |

Energies

Energy Value Units
SCF Done: -831.534752843 Eh
Zero-point correction 0.203564 Eh
Thermal correction to Energy 0.218683 Eh
Thermal correction to Enthalpy 0.219627 Eh
Thermal correction to Gibbs Free Energy 0.160996 Eh
Sum of electronic and zero-point Energies -831.331189 Eh
Sum of electronic and thermal Energies -831.316070 Eh
Sum of electronic and thermal Enthalpies -831.315125 Eh
Sum of electronic and thermal Free Energies -831.373757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7356 0.8603 0.2145 5.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7217 -112.7239 -101.9545 -0.4706 -0.0604 -8.2319

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