GENERAL INFO

Title: 000093826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 8 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: -1695.99066757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3538 -1.3011 3.0465 5.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4023 -158.0888 -179.7425 23.3215 7.1883 -5.8388

JOB |

Energies

Energy Value Units
SCF Done: -1695.99065225 Eh
Zero-point correction 0.433951 Eh
Thermal correction to Energy 0.465614 Eh
Thermal correction to Enthalpy 0.466558 Eh
Thermal correction to Gibbs Free Energy 0.366721 Eh
Sum of electronic and zero-point Energies -1695.556701 Eh
Sum of electronic and thermal Energies -1695.525038 Eh
Sum of electronic and thermal Enthalpies -1695.524094 Eh
Sum of electronic and thermal Free Energies -1695.623931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4112 -1.5060 2.8639 5.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7387 -159.7378 -180.5090 20.9683 3.5067 -6.8476

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