GENERAL INFO

Title: 000085299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 2 S 4
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: -2165.54423326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 -2.2134 1.3905 2.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7057 -133.9052 -126.0243 -2.5861 -9.4412 7.4491

JOB |

Energies

Energy Value Units
SCF Done: -2165.54412825 Eh
Zero-point correction 0.248262 Eh
Thermal correction to Energy 0.266034 Eh
Thermal correction to Enthalpy 0.266978 Eh
Thermal correction to Gibbs Free Energy 0.199555 Eh
Sum of electronic and zero-point Energies -2165.295867 Eh
Sum of electronic and thermal Energies -2165.278095 Eh
Sum of electronic and thermal Enthalpies -2165.277150 Eh
Sum of electronic and thermal Free Energies -2165.344573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5222 2.6295 0.5560 2.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7191 -136.3010 -124.9249 -1.2530 7.8990 -2.9878

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