GENERAL INFO

Title: 000067271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -2057.07921576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2041 0.7644 1.4068 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5895 -193.6013 -206.9534 19.1608 -12.4188 2.4422

JOB |

Energies

Energy Value Units
SCF Done: -2057.07905241 Eh
Zero-point correction 0.392027 Eh
Thermal correction to Energy 0.420233 Eh
Thermal correction to Enthalpy 0.421177 Eh
Thermal correction to Gibbs Free Energy 0.327722 Eh
Sum of electronic and zero-point Energies -2056.687026 Eh
Sum of electronic and thermal Energies -2056.658819 Eh
Sum of electronic and thermal Enthalpies -2056.657875 Eh
Sum of electronic and thermal Free Energies -2056.751330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 -1.4365 -0.7241 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8487 -198.5940 -214.4559 -0.9379 2.4207 -0.1577

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