GENERAL INFO

Title: 000192101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114739
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: -1219.30737942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2106 -1.1042 -2.5325 5.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2102 -87.7459 -85.4269 -3.9876 -2.2237 -1.8621

JOB |

Energies

Energy Value Units
SCF Done: -1219.30746193 Eh
Zero-point correction 0.234223 Eh
Thermal correction to Energy 0.247475 Eh
Thermal correction to Enthalpy 0.248419 Eh
Thermal correction to Gibbs Free Energy 0.194136 Eh
Sum of electronic and zero-point Energies -1219.073239 Eh
Sum of electronic and thermal Energies -1219.059987 Eh
Sum of electronic and thermal Enthalpies -1219.059043 Eh
Sum of electronic and thermal Free Energies -1219.113326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4612 -1.7262 -1.5728 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3662 -88.9616 -84.4623 -4.5315 1.5344 -0.5940

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