GENERAL INFO

Title: 000057946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 N 2 O 3 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: -1730.95844130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7241 0.0047 -3.2083 4.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3212 -141.6567 -136.5056 -7.1223 -3.6252 -1.6838

JOB |

Energies

Energy Value Units
SCF Done: -1730.95846073 Eh
Zero-point correction 0.203765 Eh
Thermal correction to Energy 0.221744 Eh
Thermal correction to Enthalpy 0.222688 Eh
Thermal correction to Gibbs Free Energy 0.155700 Eh
Sum of electronic and zero-point Energies -1730.754695 Eh
Sum of electronic and thermal Energies -1730.736717 Eh
Sum of electronic and thermal Enthalpies -1730.735772 Eh
Sum of electronic and thermal Free Energies -1730.802761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6081 0.1651 3.3340 4.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4012 -141.1341 -135.7523 7.6001 4.0920 -1.8201

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