GENERAL INFO

Title: 000234403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2S2
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: -1675.99947273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0089 -1.3345 1.3247 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6503 -144.6499 -150.7307 7.7810 -3.4698 -3.2179

JOB |

Energies

Energy Value Units
SCF Done: -1675.99947270 Eh
Zero-point correction 0.303969 Eh
Thermal correction to Energy 0.324488 Eh
Thermal correction to Enthalpy 0.325432 Eh
Thermal correction to Gibbs Free Energy 0.250671 Eh
Sum of electronic and zero-point Energies -1675.695504 Eh
Sum of electronic and thermal Energies -1675.674985 Eh
Sum of electronic and thermal Enthalpies -1675.674040 Eh
Sum of electronic and thermal Free Energies -1675.748801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5670 1.9681 -0.5963 2.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7609 -146.0482 -151.8407 -5.4226 2.0548 -0.8000

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