GENERAL INFO

Title: 000216219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2S2
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: -1560.60754412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 4.2837 -1.3465 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6982 -140.0422 -140.5393 -9.6235 -3.9441 3.1246

JOB |

Energies

Energy Value Units
SCF Done: -1560.60750814 Eh
Zero-point correction 0.262125 Eh
Thermal correction to Energy 0.280300 Eh
Thermal correction to Enthalpy 0.281245 Eh
Thermal correction to Gibbs Free Energy 0.213242 Eh
Sum of electronic and zero-point Energies -1560.345384 Eh
Sum of electronic and thermal Energies -1560.327208 Eh
Sum of electronic and thermal Enthalpies -1560.326264 Eh
Sum of electronic and thermal Free Energies -1560.394266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1377 4.2874 0.1079 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8537 -136.6065 -139.7994 9.5983 -4.1598 -1.7865

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