GENERAL INFO

Title: 000266606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N4O2
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: -983.760630071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7692 2.6037 1.6719 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9129 -128.0221 -128.9196 -13.7086 5.9261 -1.5324

JOB |

Energies

Energy Value Units
SCF Done: -983.760643596 Eh
Zero-point correction 0.226717 Eh
Thermal correction to Energy 0.243712 Eh
Thermal correction to Enthalpy 0.244656 Eh
Thermal correction to Gibbs Free Energy 0.181239 Eh
Sum of electronic and zero-point Energies -983.533927 Eh
Sum of electronic and thermal Energies -983.516932 Eh
Sum of electronic and thermal Enthalpies -983.515987 Eh
Sum of electronic and thermal Free Energies -983.579405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7782 -1.1667 -2.8539 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4652 -126.1070 -130.4213 15.1151 2.5078 -0.3688

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