GENERAL INFO

Title: 000221046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2S2
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: -1444.06970531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9729 5.4152 0.0006 5.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9746 -125.8233 -116.6983 1.2723 0.0080 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1444.06967540 Eh
Zero-point correction 0.201786 Eh
Thermal correction to Energy 0.215347 Eh
Thermal correction to Enthalpy 0.216291 Eh
Thermal correction to Gibbs Free Energy 0.159789 Eh
Sum of electronic and zero-point Energies -1443.867890 Eh
Sum of electronic and thermal Energies -1443.854329 Eh
Sum of electronic and thermal Enthalpies -1443.853384 Eh
Sum of electronic and thermal Free Energies -1443.909887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6255 -5.5295 -0.0016 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9497 -122.2800 -116.6980 2.1754 -0.0058 -0.0133

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