GENERAL INFO

Title: 000130938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 7 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: -1960.04914312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4884 0.5342 3.8662 5.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4019 -178.5284 -157.7423 -1.2019 -10.7396 -7.8269

JOB |

Energies

Energy Value Units
SCF Done: -1960.04912738 Eh
Zero-point correction 0.351596 Eh
Thermal correction to Energy 0.378521 Eh
Thermal correction to Enthalpy 0.379465 Eh
Thermal correction to Gibbs Free Energy 0.289727 Eh
Sum of electronic and zero-point Energies -1959.697532 Eh
Sum of electronic and thermal Energies -1959.670607 Eh
Sum of electronic and thermal Enthalpies -1959.669662 Eh
Sum of electronic and thermal Free Energies -1959.759400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4089 -0.1668 -3.9892 5.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4987 -177.5240 -158.2828 0.9156 9.8748 -8.3445

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