GENERAL INFO

Title: 000210693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2S3
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: -1920.56494626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1266 1.1232 1.7079 3.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3162 -135.1709 -146.5351 6.9750 7.1760 -2.7650

JOB |

Energies

Energy Value Units
SCF Done: -1920.56493977 Eh
Zero-point correction 0.260560 Eh
Thermal correction to Energy 0.279901 Eh
Thermal correction to Enthalpy 0.280845 Eh
Thermal correction to Gibbs Free Energy 0.208367 Eh
Sum of electronic and zero-point Energies -1920.304380 Eh
Sum of electronic and thermal Energies -1920.285039 Eh
Sum of electronic and thermal Enthalpies -1920.284095 Eh
Sum of electronic and thermal Free Energies -1920.356573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 2.2239 0.8898 3.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1731 -141.9340 -139.4135 8.0029 0.2375 -5.9843

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