GENERAL INFO

Title: 000164348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 F 1 N 3 O 4 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: -2000.99263326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4656 4.7106 -3.3503 5.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5281 -156.5479 -169.4979 -17.6381 14.4391 5.8070

JOB |

Energies

Energy Value Units
SCF Done: -2000.99262730 Eh
Zero-point correction 0.264766 Eh
Thermal correction to Energy 0.288582 Eh
Thermal correction to Enthalpy 0.289527 Eh
Thermal correction to Gibbs Free Energy 0.207349 Eh
Sum of electronic and zero-point Energies -2000.727862 Eh
Sum of electronic and thermal Energies -2000.704045 Eh
Sum of electronic and thermal Enthalpies -2000.703101 Eh
Sum of electronic and thermal Free Energies -2000.785278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 -3.8712 -4.3335 5.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8319 -155.3092 -170.2911 -13.3237 -20.5309 -2.7777

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