GENERAL INFO

Title: 000256549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2S2
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: -1524.95562092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 3.4239 0.0012 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5484 -135.8662 -130.1633 17.7465 -3.1327 -5.3696

JOB |

Energies

Energy Value Units
SCF Done: -1524.95561835 Eh
Zero-point correction 0.303609 Eh
Thermal correction to Energy 0.321866 Eh
Thermal correction to Enthalpy 0.322811 Eh
Thermal correction to Gibbs Free Energy 0.254843 Eh
Sum of electronic and zero-point Energies -1524.652009 Eh
Sum of electronic and thermal Energies -1524.633752 Eh
Sum of electronic and thermal Enthalpies -1524.632808 Eh
Sum of electronic and thermal Free Energies -1524.700776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8157 -3.4340 0.0058 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4782 -136.2081 -130.3357 16.6993 3.1117 5.1300

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