GENERAL INFO

Title: 000087176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 4 S 4
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: -2606.37262187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5610 -4.7824 -6.5272 9.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9471 -147.7857 -189.0704 -1.8582 26.8225 -15.0136

JOB |

Energies

Energy Value Units
SCF Done: -2606.37256124 Eh
Zero-point correction 0.349539 Eh
Thermal correction to Energy 0.377889 Eh
Thermal correction to Enthalpy 0.378833 Eh
Thermal correction to Gibbs Free Energy 0.285028 Eh
Sum of electronic and zero-point Energies -2606.023022 Eh
Sum of electronic and thermal Energies -2605.994673 Eh
Sum of electronic and thermal Enthalpies -2605.993729 Eh
Sum of electronic and thermal Free Energies -2606.087533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9261 -2.0100 6.8634 9.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9387 -161.3824 -191.8798 19.3694 28.8505 -4.3482

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