GENERAL INFO

Title: 000035009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 1 N 4 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: -740.329149840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6968 -5.4915 -0.0045 6.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9225 -80.8782 -77.9426 -7.8169 -0.0203 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -740.329153141 Eh
Zero-point correction 0.154630 Eh
Thermal correction to Energy 0.165785 Eh
Thermal correction to Enthalpy 0.166729 Eh
Thermal correction to Gibbs Free Energy 0.116620 Eh
Sum of electronic and zero-point Energies -740.174523 Eh
Sum of electronic and thermal Energies -740.163368 Eh
Sum of electronic and thermal Enthalpies -740.162424 Eh
Sum of electronic and thermal Free Energies -740.212533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6423 5.5279 -0.0052 6.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2354 -81.5772 -77.9425 -7.6711 0.0187 0.0062

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