GENERAL INFO

Title: 000210378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1658.31649768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -0.3114 1.0985 3.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1335 -126.6969 -138.4014 -0.3330 6.6952 -4.0880

JOB |

Energies

Energy Value Units
SCF Done: -1658.31642273 Eh
Zero-point correction 0.323357 Eh
Thermal correction to Energy 0.347985 Eh
Thermal correction to Enthalpy 0.348930 Eh
Thermal correction to Gibbs Free Energy 0.262867 Eh
Sum of electronic and zero-point Energies -1657.993066 Eh
Sum of electronic and thermal Energies -1657.968437 Eh
Sum of electronic and thermal Enthalpies -1657.967493 Eh
Sum of electronic and thermal Free Energies -1658.053556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8006 0.5914 0.5328 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7591 -125.3969 -138.5888 -0.7886 -2.9472 -1.4867

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