GENERAL INFO

Title: 000180048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 F 3 N 3 O 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: -1858.46796788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1386 1.0934 3.8123 7.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4661 -126.6709 -134.7079 19.6184 -13.5137 5.4527

JOB |

Energies

Energy Value Units
SCF Done: -1858.46793630 Eh
Zero-point correction 0.196355 Eh
Thermal correction to Energy 0.216354 Eh
Thermal correction to Enthalpy 0.217298 Eh
Thermal correction to Gibbs Free Energy 0.146365 Eh
Sum of electronic and zero-point Energies -1858.271582 Eh
Sum of electronic and thermal Energies -1858.251583 Eh
Sum of electronic and thermal Enthalpies -1858.250639 Eh
Sum of electronic and thermal Free Energies -1858.321571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0075 3.8980 1.4610 7.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9655 -123.5709 -137.2419 0.5785 -22.6287 -3.2320

Report data Creative Commons License
This HTML file Creative Commons License