GENERAL INFO

Title: 000268532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11NO2S2
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: -1692.41962863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1606 5.9280 -4.3258 7.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6153 -162.2433 -146.3162 -13.0509 10.5293 3.2972

JOB |

Energies

Energy Value Units
SCF Done: -1692.41960881 Eh
Zero-point correction 0.238818 Eh
Thermal correction to Energy 0.257699 Eh
Thermal correction to Enthalpy 0.258643 Eh
Thermal correction to Gibbs Free Energy 0.189394 Eh
Sum of electronic and zero-point Energies -1692.180791 Eh
Sum of electronic and thermal Energies -1692.161909 Eh
Sum of electronic and thermal Enthalpies -1692.160965 Eh
Sum of electronic and thermal Free Energies -1692.230215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1092 6.9143 -1.0235 7.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6959 -148.4807 -150.9180 18.0257 -4.6040 6.6412

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