GENERAL INFO

Title: 000189621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 2 N 2 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: -2042.13881091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8171 -0.9585 -0.1546 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5252 -137.9534 -145.7940 12.8938 6.0042 4.1387

JOB |

Energies

Energy Value Units
SCF Done: -2042.13888756 Eh
Zero-point correction 0.214382 Eh
Thermal correction to Energy 0.232719 Eh
Thermal correction to Enthalpy 0.233663 Eh
Thermal correction to Gibbs Free Energy 0.163919 Eh
Sum of electronic and zero-point Energies -2041.924505 Eh
Sum of electronic and thermal Energies -2041.906169 Eh
Sum of electronic and thermal Enthalpies -2041.905225 Eh
Sum of electronic and thermal Free Energies -2041.974969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7912 -1.0492 0.2014 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1988 -135.3042 -147.4851 15.6212 2.0937 1.3193

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