GENERAL INFO

Title: 000178677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 S 4
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: -2394.63699401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 -3.8272 0.0106 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5012 -184.3623 -158.2780 26.1390 -0.0378 0.3577

JOB |

Energies

Energy Value Units
SCF Done: -2394.63699591 Eh
Zero-point correction 0.269166 Eh
Thermal correction to Energy 0.291175 Eh
Thermal correction to Enthalpy 0.292119 Eh
Thermal correction to Gibbs Free Energy 0.213327 Eh
Sum of electronic and zero-point Energies -2394.367829 Eh
Sum of electronic and thermal Energies -2394.345821 Eh
Sum of electronic and thermal Enthalpies -2394.344877 Eh
Sum of electronic and thermal Free Energies -2394.423669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4391 -3.7678 0.0068 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1601 -178.8700 -158.2778 26.3742 -0.0482 0.3005

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