GENERAL INFO

Title: 000003117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 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: -2093.80956902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3250 -1.8855 -1.3853 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5609 -134.7192 -130.1965 -8.7632 1.1121 -0.3174

JOB |

Energies

Energy Value Units
SCF Done: -2093.80949239 Eh
Zero-point correction 0.291515 Eh
Thermal correction to Energy 0.313163 Eh
Thermal correction to Enthalpy 0.314107 Eh
Thermal correction to Gibbs Free Energy 0.237042 Eh
Sum of electronic and zero-point Energies -2093.517977 Eh
Sum of electronic and thermal Energies -2093.496330 Eh
Sum of electronic and thermal Enthalpies -2093.495385 Eh
Sum of electronic and thermal Free Energies -2093.572451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4490 -1.6980 1.4986 2.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6129 -134.7097 -128.8686 11.2987 -0.2636 0.0185

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