GENERAL INFO

Title: 000240743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O3
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: -928.779540451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2388 -2.6724 3.1740 5.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8474 -115.7631 -109.9732 5.2897 -4.2842 -2.8709

JOB |

Energies

Energy Value Units
SCF Done: -928.779532534 Eh
Zero-point correction 0.226745 Eh
Thermal correction to Energy 0.243509 Eh
Thermal correction to Enthalpy 0.244453 Eh
Thermal correction to Gibbs Free Energy 0.178200 Eh
Sum of electronic and zero-point Energies -928.552787 Eh
Sum of electronic and thermal Energies -928.536024 Eh
Sum of electronic and thermal Enthalpies -928.535080 Eh
Sum of electronic and thermal Free Energies -928.601333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2475 4.1177 -0.4561 5.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2045 -108.6129 -116.7489 6.5170 -2.1261 2.3760

Report data Creative Commons License
This HTML file Creative Commons License