GENERAL INFO

Title: 000031425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 14 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: -2129.60855939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0392 -198.0957 -216.2126 -2.4162 -0.0013 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2129.60855978 Eh
Zero-point correction 0.337675 Eh
Thermal correction to Energy 0.363462 Eh
Thermal correction to Enthalpy 0.364406 Eh
Thermal correction to Gibbs Free Energy 0.279999 Eh
Sum of electronic and zero-point Energies -2129.270885 Eh
Sum of electronic and thermal Energies -2129.245098 Eh
Sum of electronic and thermal Enthalpies -2129.244154 Eh
Sum of electronic and thermal Free Energies -2129.328561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9734 -198.1642 -216.2122 1.2420 -0.0013 0.0008

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