GENERAL INFO

Title: 000184519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 2 N 3 P 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: -1680.69116145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9234 1.2261 2.4069 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8465 -148.4398 -140.3230 -9.0335 -3.9130 -1.7728

JOB |

Energies

Energy Value Units
SCF Done: -1680.69106077 Eh
Zero-point correction 0.240894 Eh
Thermal correction to Energy 0.260769 Eh
Thermal correction to Enthalpy 0.261713 Eh
Thermal correction to Gibbs Free Energy 0.188755 Eh
Sum of electronic and zero-point Energies -1680.450166 Eh
Sum of electronic and thermal Energies -1680.430292 Eh
Sum of electronic and thermal Enthalpies -1680.429347 Eh
Sum of electronic and thermal Free Energies -1680.502306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 1.0815 -2.6677 3.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3697 -148.7694 -140.5442 8.8711 -5.3429 3.0545

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