GENERAL INFO

Title: 000177273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 3
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: -986.337541105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7776 -2.0554 -3.3654 4.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0803 -108.2755 -115.6033 -21.0827 -9.2658 4.6389

JOB |

Energies

Energy Value Units
SCF Done: -986.337547431 Eh
Zero-point correction 0.231326 Eh
Thermal correction to Energy 0.248167 Eh
Thermal correction to Enthalpy 0.249111 Eh
Thermal correction to Gibbs Free Energy 0.185549 Eh
Sum of electronic and zero-point Energies -986.106222 Eh
Sum of electronic and thermal Energies -986.089380 Eh
Sum of electronic and thermal Enthalpies -986.088436 Eh
Sum of electronic and thermal Free Energies -986.151998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8706 1.7705 3.5016 4.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3277 -109.4919 -115.4629 20.0151 10.1493 4.6896

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