GENERAL INFO

Title: 000292865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2S2
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: -1410.80059927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0613 5.0130 3.7731 6.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0978 -130.1760 -112.1854 0.8339 -0.8619 -10.4088

JOB |

Energies

Energy Value Units
SCF Done: -1410.80056379 Eh
Zero-point correction 0.286946 Eh
Thermal correction to Energy 0.304403 Eh
Thermal correction to Enthalpy 0.305347 Eh
Thermal correction to Gibbs Free Energy 0.238809 Eh
Sum of electronic and zero-point Energies -1410.513618 Eh
Sum of electronic and thermal Energies -1410.496161 Eh
Sum of electronic and thermal Enthalpies -1410.495217 Eh
Sum of electronic and thermal Free Energies -1410.561755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5630 4.3692 3.8503 6.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8456 -123.2916 -112.5033 -7.1497 -5.7562 -7.6783

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