GENERAL INFO

Title: 000156220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 1 O 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: -1481.37507514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6075 -2.1152 1.8240 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5418 -121.4573 -126.9204 -1.7156 17.2604 -8.6693

JOB |

Energies

Energy Value Units
SCF Done: -1481.37508695 Eh
Zero-point correction 0.259749 Eh
Thermal correction to Energy 0.280965 Eh
Thermal correction to Enthalpy 0.281909 Eh
Thermal correction to Gibbs Free Energy 0.206010 Eh
Sum of electronic and zero-point Energies -1481.115338 Eh
Sum of electronic and thermal Energies -1481.094122 Eh
Sum of electronic and thermal Enthalpies -1481.093178 Eh
Sum of electronic and thermal Free Energies -1481.169077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 2.8478 -0.2156 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9000 -113.5591 -134.3889 -2.9169 -13.7756 -0.7977

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