GENERAL INFO

Title: 000003870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 7 S 1
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: -1618.58535896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5802 -3.3856 5.8254 6.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0269 -156.7067 -157.1803 9.6393 0.0804 2.4677

JOB |

Energies

Energy Value Units
SCF Done: -1618.58539016 Eh
Zero-point correction 0.386280 Eh
Thermal correction to Energy 0.415289 Eh
Thermal correction to Enthalpy 0.416233 Eh
Thermal correction to Gibbs Free Energy 0.324316 Eh
Sum of electronic and zero-point Energies -1618.199110 Eh
Sum of electronic and thermal Energies -1618.170101 Eh
Sum of electronic and thermal Enthalpies -1618.169157 Eh
Sum of electronic and thermal Free Energies -1618.261075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5294 3.1829 5.9521 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7192 -156.4630 -155.9062 10.0112 0.5730 -1.7535

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