GENERAL INFO

Title: 000019491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15500
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: -831.561745004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2800 0.8418 0.0775 5.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6228 -104.8587 -114.6226 25.0970 8.3348 5.1004

JOB |

Energies

Energy Value Units
SCF Done: -831.561729822 Eh
Zero-point correction 0.199643 Eh
Thermal correction to Energy 0.217261 Eh
Thermal correction to Enthalpy 0.218205 Eh
Thermal correction to Gibbs Free Energy 0.150569 Eh
Sum of electronic and zero-point Energies -831.362087 Eh
Sum of electronic and thermal Energies -831.344469 Eh
Sum of electronic and thermal Enthalpies -831.343524 Eh
Sum of electronic and thermal Free Energies -831.411161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2961 0.7355 -0.0502 5.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8316 -101.8193 -116.6898 26.1011 -0.4433 -0.3266

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