GENERAL INFO

Title: 000004370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 5 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: -1864.80504089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3944 3.3640 0.7119 4.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2617 -178.5641 -155.8110 0.7447 18.2387 8.8729

JOB |

Energies

Energy Value Units
SCF Done: -1864.80494426 Eh
Zero-point correction 0.356823 Eh
Thermal correction to Energy 0.383279 Eh
Thermal correction to Enthalpy 0.384223 Eh
Thermal correction to Gibbs Free Energy 0.298700 Eh
Sum of electronic and zero-point Energies -1864.448121 Eh
Sum of electronic and thermal Energies -1864.421665 Eh
Sum of electronic and thermal Enthalpies -1864.420721 Eh
Sum of electronic and thermal Free Energies -1864.506244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 3.2076 0.4842 4.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8800 -177.0945 -157.1321 -0.0557 18.5835 9.0578

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