GENERAL INFO

Title: 000097404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 1 N 3 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: -1277.08114674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 -1.2227 -1.0424 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7725 -119.8963 -124.8207 -0.3371 1.4556 6.8789

JOB |

Energies

Energy Value Units
SCF Done: -1277.08113137 Eh
Zero-point correction 0.251040 Eh
Thermal correction to Energy 0.269023 Eh
Thermal correction to Enthalpy 0.269967 Eh
Thermal correction to Gibbs Free Energy 0.202204 Eh
Sum of electronic and zero-point Energies -1276.830092 Eh
Sum of electronic and thermal Energies -1276.812109 Eh
Sum of electronic and thermal Enthalpies -1276.811164 Eh
Sum of electronic and thermal Free Energies -1276.878928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 -1.3656 0.8418 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7548 -117.4772 -126.6829 0.3191 1.3859 -6.0274

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