GENERAL INFO

Title: 000201250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 S 2
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: -1219.32048838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2898 1.2762 0.0749 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8620 -88.6529 -90.3945 6.8080 0.5310 -1.4697

JOB |

Energies

Energy Value Units
SCF Done: -1219.32053033 Eh
Zero-point correction 0.233551 Eh
Thermal correction to Energy 0.247348 Eh
Thermal correction to Enthalpy 0.248292 Eh
Thermal correction to Gibbs Free Energy 0.191671 Eh
Sum of electronic and zero-point Energies -1219.086980 Eh
Sum of electronic and thermal Energies -1219.073182 Eh
Sum of electronic and thermal Enthalpies -1219.072238 Eh
Sum of electronic and thermal Free Energies -1219.128859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2928 1.2487 0.2256 4.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6699 -88.3370 -90.7696 6.2351 1.2274 -0.9176

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