GENERAL INFO

Title: 000030538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1129.25808806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8149 -3.4044 -0.7310 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8412 -96.8297 -116.5561 10.3196 2.1571 -3.6598

JOB |

Energies

Energy Value Units
SCF Done: -1129.25809700 Eh
Zero-point correction 0.207197 Eh
Thermal correction to Energy 0.220886 Eh
Thermal correction to Enthalpy 0.221831 Eh
Thermal correction to Gibbs Free Energy 0.166686 Eh
Sum of electronic and zero-point Energies -1129.050900 Eh
Sum of electronic and thermal Energies -1129.037211 Eh
Sum of electronic and thermal Enthalpies -1129.036266 Eh
Sum of electronic and thermal Free Energies -1129.091411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9562 3.3404 0.6590 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0991 -95.0813 -116.3662 -9.0534 -2.0426 -3.6731

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