GENERAL INFO

Title: 000189021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 1
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: -817.823123288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5320 0.5721 -0.4014 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0631 -120.3286 -103.4721 15.7987 -1.3136 -0.1549

JOB |

Energies

Energy Value Units
SCF Done: -817.823125873 Eh
Zero-point correction 0.246794 Eh
Thermal correction to Energy 0.262641 Eh
Thermal correction to Enthalpy 0.263585 Eh
Thermal correction to Gibbs Free Energy 0.203170 Eh
Sum of electronic and zero-point Energies -817.576332 Eh
Sum of electronic and thermal Energies -817.560485 Eh
Sum of electronic and thermal Enthalpies -817.559541 Eh
Sum of electronic and thermal Free Energies -817.619956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5308 -0.6727 0.2023 2.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9960 -119.2633 -104.7921 -15.3420 -2.5644 -4.6015

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