GENERAL INFO

Title: 000178685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104443
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: -2394.65660331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9949 -0.0201 -0.0012 6.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2905 -197.8175 -158.1823 -0.1176 0.0158 4.7686

JOB |

Energies

Energy Value Units
SCF Done: -2394.65659492 Eh
Zero-point correction 0.271282 Eh
Thermal correction to Energy 0.294352 Eh
Thermal correction to Enthalpy 0.295296 Eh
Thermal correction to Gibbs Free Energy 0.214637 Eh
Sum of electronic and zero-point Energies -2394.385313 Eh
Sum of electronic and thermal Energies -2394.362243 Eh
Sum of electronic and thermal Enthalpies -2394.361299 Eh
Sum of electronic and thermal Free Energies -2394.441958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9951 0.0040 -0.0010 6.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1033 -197.4915 -158.5062 -0.0335 -0.0052 -5.9570

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