GENERAL INFO

Title: 000245715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO3S
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: -1637.50154573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3674 0.8462 0.5652 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4878 -124.3552 -114.7566 -2.7536 -6.3754 -0.4688

JOB |

Energies

Energy Value Units
SCF Done: -1637.50156085 Eh
Zero-point correction 0.179601 Eh
Thermal correction to Energy 0.196510 Eh
Thermal correction to Enthalpy 0.197455 Eh
Thermal correction to Gibbs Free Energy 0.130660 Eh
Sum of electronic and zero-point Energies -1637.321959 Eh
Sum of electronic and thermal Energies -1637.305050 Eh
Sum of electronic and thermal Enthalpies -1637.304106 Eh
Sum of electronic and thermal Free Energies -1637.370901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3396 -1.0398 0.2941 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9964 -118.4538 -120.3006 4.6055 1.0400 4.8842

Report data Creative Commons License
This HTML file Creative Commons License