GENERAL INFO

Title: 000186456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -793.585185722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1991 -0.1752 1.9553 4.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6788 -104.9953 -96.5101 19.2039 -3.6892 2.2841

JOB |

Energies

Energy Value Units
SCF Done: -793.585202187 Eh
Zero-point correction 0.199527 Eh
Thermal correction to Energy 0.214408 Eh
Thermal correction to Enthalpy 0.215353 Eh
Thermal correction to Gibbs Free Energy 0.154422 Eh
Sum of electronic and zero-point Energies -793.385675 Eh
Sum of electronic and thermal Energies -793.370794 Eh
Sum of electronic and thermal Enthalpies -793.369850 Eh
Sum of electronic and thermal Free Energies -793.430780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1985 0.4888 1.9019 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6197 -106.6146 -96.0988 19.2996 1.6124 -1.4797

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