GENERAL INFO

Title: 000210354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 4 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: -1619.05618950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3489 -1.4652 -1.7966 5.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5671 -131.7928 -123.9291 -18.6520 12.9228 -5.9885

JOB |

Energies

Energy Value Units
SCF Done: -1619.05614810 Eh
Zero-point correction 0.296177 Eh
Thermal correction to Energy 0.319350 Eh
Thermal correction to Enthalpy 0.320294 Eh
Thermal correction to Gibbs Free Energy 0.236222 Eh
Sum of electronic and zero-point Energies -1618.759971 Eh
Sum of electronic and thermal Energies -1618.736798 Eh
Sum of electronic and thermal Enthalpies -1618.735854 Eh
Sum of electronic and thermal Free Energies -1618.819926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3143 -2.2123 0.9222 5.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5969 -128.5346 -128.3602 7.8152 21.9285 7.0616

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