GENERAL INFO

Title: 000005628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 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: -1708.00455510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 6.2224 0.0671 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8343 -155.3442 -143.1899 -0.0834 -2.4440 -0.2587

JOB |

Energies

Energy Value Units
SCF Done: -1708.00456219 Eh
Zero-point correction 0.275722 Eh
Thermal correction to Energy 0.299128 Eh
Thermal correction to Enthalpy 0.300072 Eh
Thermal correction to Gibbs Free Energy 0.218590 Eh
Sum of electronic and zero-point Energies -1707.728840 Eh
Sum of electronic and thermal Energies -1707.705434 Eh
Sum of electronic and thermal Enthalpies -1707.704490 Eh
Sum of electronic and thermal Free Energies -1707.785973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 6.2228 -0.0256 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7445 -157.6946 -143.2756 0.0248 -2.5601 0.1187

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