GENERAL INFO

Title: 000039670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 1 N 3 O 2
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: -647.236743617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5044 1.3601 2.0145 6.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3358 -56.2747 -75.1486 -5.6224 -1.3865 -3.1684

JOB |

Energies

Energy Value Units
SCF Done: -647.236752209 Eh
Zero-point correction 0.148067 Eh
Thermal correction to Energy 0.159247 Eh
Thermal correction to Enthalpy 0.160192 Eh
Thermal correction to Gibbs Free Energy 0.110628 Eh
Sum of electronic and zero-point Energies -647.088685 Eh
Sum of electronic and thermal Energies -647.077505 Eh
Sum of electronic and thermal Enthalpies -647.076561 Eh
Sum of electronic and thermal Free Energies -647.126124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5077 0.4439 -2.3804 6.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9148 -55.6112 -74.8346 2.6276 -1.9552 4.8940

Report data Creative Commons License
This HTML file Creative Commons License