GENERAL INFO

Title: 000125871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -1919.09251209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 6.4341 -0.8130 6.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1673 -148.7138 -173.7847 16.2364 9.2910 2.6259

JOB |

Energies

Energy Value Units
SCF Done: -1919.09247737 Eh
Zero-point correction 0.353306 Eh
Thermal correction to Energy 0.380643 Eh
Thermal correction to Enthalpy 0.381587 Eh
Thermal correction to Gibbs Free Energy 0.291418 Eh
Sum of electronic and zero-point Energies -1918.739172 Eh
Sum of electronic and thermal Energies -1918.711834 Eh
Sum of electronic and thermal Enthalpies -1918.710890 Eh
Sum of electronic and thermal Free Energies -1918.801059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7572 -6.4596 0.1462 6.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3321 -150.4556 -171.2001 15.4534 -11.4981 -6.5569

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