GENERAL INFO

Title: 000180841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 F 5 N 2 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: -2381.41073120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7749 -6.4177 -2.6355 11.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1250 -188.9852 -184.3017 22.7026 31.5876 0.7664

JOB |

Energies

Energy Value Units
SCF Done: -2381.41075286 Eh
Zero-point correction 0.241355 Eh
Thermal correction to Energy 0.269532 Eh
Thermal correction to Enthalpy 0.270476 Eh
Thermal correction to Gibbs Free Energy 0.177007 Eh
Sum of electronic and zero-point Energies -2381.169398 Eh
Sum of electronic and thermal Energies -2381.141221 Eh
Sum of electronic and thermal Enthalpies -2381.140277 Eh
Sum of electronic and thermal Free Energies -2381.233746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6974 3.2987 6.2259 11.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3876 -182.0558 -190.5954 35.9269 23.8207 0.9396

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