GENERAL INFO

Title: 000140996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 1 N 5 O 10
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: -1200.21287041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -0.1618 -0.4138 0.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2633 -109.2769 -106.4829 -0.9795 -1.0945 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -1200.21287127 Eh
Zero-point correction 0.066791 Eh
Thermal correction to Energy 0.084383 Eh
Thermal correction to Enthalpy 0.085327 Eh
Thermal correction to Gibbs Free Energy 0.019867 Eh
Sum of electronic and zero-point Energies -1200.146080 Eh
Sum of electronic and thermal Energies -1200.128488 Eh
Sum of electronic and thermal Enthalpies -1200.127544 Eh
Sum of electronic and thermal Free Energies -1200.193005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.1049 -0.4321 0.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3383 -109.3975 -106.2945 -0.6019 -1.2103 -0.1936

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