GENERAL INFO

Title: 000187990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 1 N 2 O 1 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: -1184.78425719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1895 0.1258 -1.2873 5.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0504 -125.1005 -110.1130 -11.0126 5.8057 -6.6648

JOB |

Energies

Energy Value Units
SCF Done: -1184.78427158 Eh
Zero-point correction 0.239019 Eh
Thermal correction to Energy 0.254186 Eh
Thermal correction to Enthalpy 0.255131 Eh
Thermal correction to Gibbs Free Energy 0.195867 Eh
Sum of electronic and zero-point Energies -1184.545253 Eh
Sum of electronic and thermal Energies -1184.530085 Eh
Sum of electronic and thermal Enthalpies -1184.529141 Eh
Sum of electronic and thermal Free Energies -1184.588405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2181 0.0458 1.1716 5.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5760 -125.6149 -109.1070 11.4441 6.4918 6.0539

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