GENERAL INFO

Title: 000259995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O2
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: -830.366586863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5698 -3.3029 0.3685 7.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7531 -106.2033 -103.2535 8.1871 -3.0791 4.8104

JOB |

Energies

Energy Value Units
SCF Done: -830.366585391 Eh
Zero-point correction 0.183290 Eh
Thermal correction to Energy 0.196761 Eh
Thermal correction to Enthalpy 0.197705 Eh
Thermal correction to Gibbs Free Energy 0.141809 Eh
Sum of electronic and zero-point Energies -830.183295 Eh
Sum of electronic and thermal Energies -830.169825 Eh
Sum of electronic and thermal Enthalpies -830.168880 Eh
Sum of electronic and thermal Free Energies -830.224777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5966 -3.2412 0.4311 7.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6976 -106.4403 -103.3534 8.2671 -3.1124 4.8654

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