GENERAL INFO

Title: 000170300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 2 O 6 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: -2357.29234591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2204 -0.0006 3.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0347 -224.8973 -224.8367 -0.0028 -20.3939 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -2357.29232415 Eh
Zero-point correction 0.398163 Eh
Thermal correction to Energy 0.432492 Eh
Thermal correction to Enthalpy 0.433436 Eh
Thermal correction to Gibbs Free Energy 0.328111 Eh
Sum of electronic and zero-point Energies -2356.894161 Eh
Sum of electronic and thermal Energies -2356.859832 Eh
Sum of electronic and thermal Enthalpies -2356.858888 Eh
Sum of electronic and thermal Free Energies -2356.964213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.2206 0.0003 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8871 -222.8244 -225.9849 0.0004 -21.9158 -0.0020

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