GENERAL INFO

Title: 000083401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -2203.63675122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2387 -0.2995 -2.2046 5.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7122 -120.1676 -141.2234 4.6589 -20.3012 4.1287

JOB |

Energies

Energy Value Units
SCF Done: -2203.63679835 Eh
Zero-point correction 0.247248 Eh
Thermal correction to Energy 0.270104 Eh
Thermal correction to Enthalpy 0.271048 Eh
Thermal correction to Gibbs Free Energy 0.190642 Eh
Sum of electronic and zero-point Energies -2203.389551 Eh
Sum of electronic and thermal Energies -2203.366695 Eh
Sum of electronic and thermal Enthalpies -2203.365751 Eh
Sum of electronic and thermal Free Energies -2203.446157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1237 1.3773 -2.0624 5.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0071 -118.6426 -141.0851 3.9276 20.9709 2.0638

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