GENERAL INFO

Title: 000278074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O2
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: -891.641998054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1941 -4.7796 -1.1124 8.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8919 -115.9320 -119.0548 22.9601 -5.2242 -6.8500

JOB |

Energies

Energy Value Units
SCF Done: -891.642010596 Eh
Zero-point correction 0.227232 Eh
Thermal correction to Energy 0.244455 Eh
Thermal correction to Enthalpy 0.245399 Eh
Thermal correction to Gibbs Free Energy 0.178791 Eh
Sum of electronic and zero-point Energies -891.414778 Eh
Sum of electronic and thermal Energies -891.397556 Eh
Sum of electronic and thermal Enthalpies -891.396611 Eh
Sum of electronic and thermal Free Energies -891.463220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7538 -5.1487 1.9250 8.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4331 -125.0655 -115.0316 19.4310 -18.4405 -2.1888

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