GENERAL INFO

Title: 000040547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1167.31035625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8910 -1.5029 -1.2510 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8571 -103.6141 -120.6801 0.5304 -1.5858 1.7278

JOB |

Energies

Energy Value Units
SCF Done: -1167.31034204 Eh
Zero-point correction 0.212205 Eh
Thermal correction to Energy 0.226303 Eh
Thermal correction to Enthalpy 0.227247 Eh
Thermal correction to Gibbs Free Energy 0.171003 Eh
Sum of electronic and zero-point Energies -1167.098137 Eh
Sum of electronic and thermal Energies -1167.084039 Eh
Sum of electronic and thermal Enthalpies -1167.083095 Eh
Sum of electronic and thermal Free Energies -1167.139340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8574 1.5843 1.2545 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5262 -104.2092 -120.4541 0.0397 1.3708 2.0290

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