GENERAL INFO

Title: 000117683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 2 S 2
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: -1674.08975591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4447 3.9185 0.0753 10.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2064 -137.3525 -147.7222 -12.1962 -0.3180 1.7204

JOB |

Energies

Energy Value Units
SCF Done: -1674.08976493 Eh
Zero-point correction 0.288587 Eh
Thermal correction to Energy 0.309730 Eh
Thermal correction to Enthalpy 0.310674 Eh
Thermal correction to Gibbs Free Energy 0.236254 Eh
Sum of electronic and zero-point Energies -1673.801178 Eh
Sum of electronic and thermal Energies -1673.780035 Eh
Sum of electronic and thermal Enthalpies -1673.779091 Eh
Sum of electronic and thermal Free Energies -1673.853511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5865 3.5575 -0.0145 10.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7653 -135.9466 -147.7257 9.2374 -0.0719 -1.8347

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