GENERAL INFO

Title: 000072136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 3 N 2 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: -1542.21943756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9274 -2.0396 -0.8555 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6430 -146.5226 -156.9715 -7.4147 7.6260 12.3980

JOB |

Energies

Energy Value Units
SCF Done: -1542.21944405 Eh
Zero-point correction 0.359857 Eh
Thermal correction to Energy 0.384270 Eh
Thermal correction to Enthalpy 0.385215 Eh
Thermal correction to Gibbs Free Energy 0.302082 Eh
Sum of electronic and zero-point Energies -1541.859587 Eh
Sum of electronic and thermal Energies -1541.835174 Eh
Sum of electronic and thermal Enthalpies -1541.834229 Eh
Sum of electronic and thermal Free Energies -1541.917362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2650 2.7469 0.8850 3.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1158 -151.0109 -156.8162 9.1546 -4.4394 13.9598

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