GENERAL INFO

Title: 000097613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 F 1 N 3 O 6 S 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: -1783.83156718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3623 0.1226 5.7577 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5751 -156.1594 -127.0887 -9.0120 7.1220 1.2614

JOB |

Energies

Energy Value Units
SCF Done: -1783.83161777 Eh
Zero-point correction 0.210700 Eh
Thermal correction to Energy 0.231720 Eh
Thermal correction to Enthalpy 0.232664 Eh
Thermal correction to Gibbs Free Energy 0.159203 Eh
Sum of electronic and zero-point Energies -1783.620918 Eh
Sum of electronic and thermal Energies -1783.599898 Eh
Sum of electronic and thermal Enthalpies -1783.598954 Eh
Sum of electronic and thermal Free Energies -1783.672415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2725 -0.8315 5.7038 5.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7478 -154.8252 -127.6069 -9.3690 -6.7732 -4.9959

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