GENERAL INFO

Title: 000234888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2S2
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: -1294.25768449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 -0.5406 3.2720 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9790 -86.7012 -104.1213 -9.0422 -5.2675 -0.3148

JOB |

Energies

Energy Value Units
SCF Done: -1294.25775478 Eh
Zero-point correction 0.223354 Eh
Thermal correction to Energy 0.238890 Eh
Thermal correction to Enthalpy 0.239835 Eh
Thermal correction to Gibbs Free Energy 0.177791 Eh
Sum of electronic and zero-point Energies -1294.034401 Eh
Sum of electronic and thermal Energies -1294.018864 Eh
Sum of electronic and thermal Enthalpies -1294.017920 Eh
Sum of electronic and thermal Free Energies -1294.079964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3798 -1.6054 2.9842 3.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0954 -88.8841 -102.5590 -7.0144 -7.4049 4.0146

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