GENERAL INFO

Title: 000132322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 2 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: -1604.81077138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2378 -2.2882 -2.9167 9.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3686 -147.0582 -159.7737 6.1198 6.1228 -1.5654

JOB |

Energies

Energy Value Units
SCF Done: -1604.81074412 Eh
Zero-point correction 0.289720 Eh
Thermal correction to Energy 0.313421 Eh
Thermal correction to Enthalpy 0.314365 Eh
Thermal correction to Gibbs Free Energy 0.233537 Eh
Sum of electronic and zero-point Energies -1604.521024 Eh
Sum of electronic and thermal Energies -1604.497324 Eh
Sum of electronic and thermal Enthalpies -1604.496379 Eh
Sum of electronic and thermal Free Energies -1604.577207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3833 -0.8731 -3.2036 9.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8628 -147.9787 -159.5517 1.1825 7.2137 -1.1194

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