GENERAL INFO

Title: 000178950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 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: -1092.40153432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6936 -1.0400 -1.2022 4.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4442 -93.1388 -109.9683 0.9398 -2.8824 -1.4657

JOB |

Energies

Energy Value Units
SCF Done: -1092.40153658 Eh
Zero-point correction 0.220847 Eh
Thermal correction to Energy 0.236056 Eh
Thermal correction to Enthalpy 0.237000 Eh
Thermal correction to Gibbs Free Energy 0.178044 Eh
Sum of electronic and zero-point Energies -1092.180690 Eh
Sum of electronic and thermal Energies -1092.165481 Eh
Sum of electronic and thermal Enthalpies -1092.164537 Eh
Sum of electronic and thermal Free Energies -1092.223493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6050 1.4319 1.1389 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6358 -92.9367 -109.8759 -1.0562 2.7409 -1.5638

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