GENERAL INFO

Title: 000210340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1847.82305003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 -1.1312 -5.1146 6.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8043 -146.9033 -159.1393 3.0131 21.8370 1.4007

JOB |

Energies

Energy Value Units
SCF Done: -1847.82312953 Eh
Zero-point correction 0.358074 Eh
Thermal correction to Energy 0.386587 Eh
Thermal correction to Enthalpy 0.387531 Eh
Thermal correction to Gibbs Free Energy 0.295547 Eh
Sum of electronic and zero-point Energies -1847.465055 Eh
Sum of electronic and thermal Energies -1847.436542 Eh
Sum of electronic and thermal Enthalpies -1847.435598 Eh
Sum of electronic and thermal Free Energies -1847.527583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -3.7503 1.6199 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3787 -140.3837 -151.9810 -12.3118 8.8286 4.6225

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