GENERAL INFO

Title: 000031816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 4 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: -1864.80228223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 -3.5990 -0.6015 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1461 -170.1476 -171.3291 6.5326 -2.5188 -2.2545

JOB |

Energies

Energy Value Units
SCF Done: -1864.80230096 Eh
Zero-point correction 0.342445 Eh
Thermal correction to Energy 0.368033 Eh
Thermal correction to Enthalpy 0.368978 Eh
Thermal correction to Gibbs Free Energy 0.283563 Eh
Sum of electronic and zero-point Energies -1864.459855 Eh
Sum of electronic and thermal Energies -1864.434268 Eh
Sum of electronic and thermal Enthalpies -1864.433323 Eh
Sum of electronic and thermal Free Energies -1864.518738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4054 2.2296 -2.8745 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9204 -169.2696 -173.3380 1.6642 -2.5649 -0.0053

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