GENERAL INFO

Title: 000122067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 3 O 3 S 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: -1117.67635008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 -2.5488 2.1013 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1488 -88.1733 -87.4808 9.1548 12.9443 3.3097

JOB |

Energies

Energy Value Units
SCF Done: -1117.67635388 Eh
Zero-point correction 0.103264 Eh
Thermal correction to Energy 0.116080 Eh
Thermal correction to Enthalpy 0.117024 Eh
Thermal correction to Gibbs Free Energy 0.063550 Eh
Sum of electronic and zero-point Energies -1117.573090 Eh
Sum of electronic and thermal Energies -1117.560274 Eh
Sum of electronic and thermal Enthalpies -1117.559330 Eh
Sum of electronic and thermal Free Energies -1117.612804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2425 -2.1668 2.5061 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1290 -86.8116 -89.5039 11.5956 10.5959 3.6993

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