GENERAL INFO

Title: 000135419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -531.813532358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6368 1.4039 0.5319 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0868 -65.4636 -51.4879 -5.0279 7.8578 -0.1634

JOB |

Energies

Energy Value Units
SCF Done: -531.813516399 Eh
Zero-point correction 0.107048 Eh
Thermal correction to Energy 0.116312 Eh
Thermal correction to Enthalpy 0.117256 Eh
Thermal correction to Gibbs Free Energy 0.071966 Eh
Sum of electronic and zero-point Energies -531.706469 Eh
Sum of electronic and thermal Energies -531.697204 Eh
Sum of electronic and thermal Enthalpies -531.696260 Eh
Sum of electronic and thermal Free Energies -531.741550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8176 1.2786 0.5966 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0948 -66.1637 -50.5944 -2.7634 8.2392 -0.6209

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