GENERAL INFO

Title: 000126281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 4
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: -1061.48230969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8878 -3.6380 -0.8966 9.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6518 -121.1717 -116.3141 -0.5039 -1.8799 -3.5583

JOB |

Energies

Energy Value Units
SCF Done: -1061.48229396 Eh
Zero-point correction 0.235541 Eh
Thermal correction to Energy 0.252628 Eh
Thermal correction to Enthalpy 0.253572 Eh
Thermal correction to Gibbs Free Energy 0.191323 Eh
Sum of electronic and zero-point Energies -1061.246753 Eh
Sum of electronic and thermal Energies -1061.229666 Eh
Sum of electronic and thermal Enthalpies -1061.228722 Eh
Sum of electronic and thermal Free Energies -1061.290971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3308 -2.3396 0.7064 9.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9922 -121.1835 -116.0870 -0.2194 -1.7700 3.5014

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