GENERAL INFO

Title: 000277228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2S4
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: -2546.21220237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4550 -6.1232 -2.9417 7.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0912 -186.6694 -186.1802 -6.4286 9.7695 -5.1385

JOB |

Energies

Energy Value Units
SCF Done: -2546.21216711 Eh
Zero-point correction 0.305072 Eh
Thermal correction to Energy 0.329748 Eh
Thermal correction to Enthalpy 0.330692 Eh
Thermal correction to Gibbs Free Energy 0.244206 Eh
Sum of electronic and zero-point Energies -2545.907095 Eh
Sum of electronic and thermal Energies -2545.882419 Eh
Sum of electronic and thermal Enthalpies -2545.881475 Eh
Sum of electronic and thermal Free Energies -2545.967962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1940 4.8720 -4.0942 7.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9310 -180.6922 -187.9344 -6.5229 -9.1265 3.1843

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