GENERAL INFO

Title: 000119597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 6 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: -1886.06545916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0105 -4.0394 -2.7190 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8696 -167.8027 -157.4930 -22.0659 15.5580 -5.4803

JOB |

Energies

Energy Value Units
SCF Done: -1886.06530643 Eh
Zero-point correction 0.368879 Eh
Thermal correction to Energy 0.395904 Eh
Thermal correction to Enthalpy 0.396848 Eh
Thermal correction to Gibbs Free Energy 0.306063 Eh
Sum of electronic and zero-point Energies -1885.696428 Eh
Sum of electronic and thermal Energies -1885.669403 Eh
Sum of electronic and thermal Enthalpies -1885.668458 Eh
Sum of electronic and thermal Free Energies -1885.759243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0544 -3.4169 -3.4560 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3738 -161.3674 -159.0637 -26.5767 11.8169 -7.6121

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