GENERAL INFO

Title: 000206962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2S2
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: -1219.31916185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9555 -1.5546 0.8385 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3606 -88.4539 -88.7204 -3.8947 -4.9741 1.7957

JOB |

Energies

Energy Value Units
SCF Done: -1219.31908474 Eh
Zero-point correction 0.232372 Eh
Thermal correction to Energy 0.246349 Eh
Thermal correction to Enthalpy 0.247293 Eh
Thermal correction to Gibbs Free Energy 0.191729 Eh
Sum of electronic and zero-point Energies -1219.086712 Eh
Sum of electronic and thermal Energies -1219.072736 Eh
Sum of electronic and thermal Enthalpies -1219.071792 Eh
Sum of electronic and thermal Free Energies -1219.127355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0223 1.3397 -0.8910 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4596 -87.8839 -89.8788 4.4300 5.0006 1.4296

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