GENERAL INFO

Title: 000114266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 3 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1878.66131537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9071 11.7532 1.7973 12.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3550 -113.0765 -141.4493 12.4978 -7.2237 -4.6086

JOB |

Energies

Energy Value Units
SCF Done: -1878.66132853 Eh
Zero-point correction 0.265880 Eh
Thermal correction to Energy 0.289288 Eh
Thermal correction to Enthalpy 0.290233 Eh
Thermal correction to Gibbs Free Energy 0.208185 Eh
Sum of electronic and zero-point Energies -1878.395449 Eh
Sum of electronic and thermal Energies -1878.372040 Eh
Sum of electronic and thermal Enthalpies -1878.371096 Eh
Sum of electronic and thermal Free Energies -1878.453144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2363 11.0285 1.5505 13.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6652 -116.5790 -141.3586 14.8487 -7.5939 -4.5861

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