GENERAL INFO

Title: 000192278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 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: -1448.13045286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4589 -0.6818 -1.1409 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6982 -117.7876 -116.4868 6.4108 -18.9573 -1.3719

JOB |

Energies

Energy Value Units
SCF Done: -1448.13040713 Eh
Zero-point correction 0.291018 Eh
Thermal correction to Energy 0.312215 Eh
Thermal correction to Enthalpy 0.313159 Eh
Thermal correction to Gibbs Free Energy 0.239145 Eh
Sum of electronic and zero-point Energies -1447.839389 Eh
Sum of electronic and thermal Energies -1447.818192 Eh
Sum of electronic and thermal Enthalpies -1447.817248 Eh
Sum of electronic and thermal Free Energies -1447.891263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3712 0.7542 -1.1269 1.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1244 -116.1938 -116.6686 9.3665 18.6716 3.3189

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