GENERAL INFO

Title: 000208532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 4 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: -1392.89395186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1270 -3.9486 3.2104 5.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9087 -162.4334 -137.0114 9.8856 11.4897 -3.9026

JOB |

Energies

Energy Value Units
SCF Done: -1392.89384078 Eh
Zero-point correction 0.376781 Eh
Thermal correction to Energy 0.400279 Eh
Thermal correction to Enthalpy 0.401223 Eh
Thermal correction to Gibbs Free Energy 0.319934 Eh
Sum of electronic and zero-point Energies -1392.517060 Eh
Sum of electronic and thermal Energies -1392.493562 Eh
Sum of electronic and thermal Enthalpies -1392.492618 Eh
Sum of electronic and thermal Free Energies -1392.573906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2385 1.4656 4.8007 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0082 -162.0135 -141.4981 8.2508 -5.6304 -6.7709

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