GENERAL INFO

Title: 000210361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1697.55833537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1980 -1.6395 1.7467 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0462 -146.3240 -136.0057 21.0409 15.7587 5.7316

JOB |

Energies

Energy Value Units
SCF Done: -1697.55828527 Eh
Zero-point correction 0.351922 Eh
Thermal correction to Energy 0.376977 Eh
Thermal correction to Enthalpy 0.377921 Eh
Thermal correction to Gibbs Free Energy 0.291446 Eh
Sum of electronic and zero-point Energies -1697.206363 Eh
Sum of electronic and thermal Energies -1697.181308 Eh
Sum of electronic and thermal Enthalpies -1697.180364 Eh
Sum of electronic and thermal Free Energies -1697.266839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1818 -2.3764 0.5109 5.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8630 -143.9320 -138.7468 4.4086 26.0097 7.1703

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