GENERAL INFO

Title: 000286840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2S3
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: -1840.86535175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0350 -4.9184 -0.9987 6.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5458 -135.4423 -133.2874 -5.1979 -8.2196 0.2130

JOB |

Energies

Energy Value Units
SCF Done: -1840.86531501 Eh
Zero-point correction 0.179980 Eh
Thermal correction to Energy 0.197609 Eh
Thermal correction to Enthalpy 0.198553 Eh
Thermal correction to Gibbs Free Energy 0.128756 Eh
Sum of electronic and zero-point Energies -1840.685335 Eh
Sum of electronic and thermal Energies -1840.667706 Eh
Sum of electronic and thermal Enthalpies -1840.666762 Eh
Sum of electronic and thermal Free Energies -1840.736559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3216 2.6568 -2.4677 6.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8922 -127.4875 -133.9062 11.4681 -0.4619 -1.8626

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