GENERAL INFO

Title: 000221548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2S2
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: -1218.10641921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8138 -1.2304 5.4569 5.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2571 -87.2994 -99.2422 -2.9026 3.8255 0.7225

JOB |

Energies

Energy Value Units
SCF Done: -1218.10635001 Eh
Zero-point correction 0.210045 Eh
Thermal correction to Energy 0.224225 Eh
Thermal correction to Enthalpy 0.225169 Eh
Thermal correction to Gibbs Free Energy 0.169514 Eh
Sum of electronic and zero-point Energies -1217.896305 Eh
Sum of electronic and thermal Energies -1217.882125 Eh
Sum of electronic and thermal Enthalpies -1217.881181 Eh
Sum of electronic and thermal Free Energies -1217.936836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4084 4.4743 -3.1533 5.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8931 -92.7713 -93.8386 -4.8956 0.0679 6.5059

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