GENERAL INFO

Title: 000230220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO7S2
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: -1882.39262703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 -0.5736 -1.4256 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7172 -181.1376 -149.9719 5.1419 -0.1626 -8.1462

JOB |

Energies

Energy Value Units
SCF Done: -1882.39264995 Eh
Zero-point correction 0.312296 Eh
Thermal correction to Energy 0.338741 Eh
Thermal correction to Enthalpy 0.339685 Eh
Thermal correction to Gibbs Free Energy 0.252824 Eh
Sum of electronic and zero-point Energies -1882.080354 Eh
Sum of electronic and thermal Energies -1882.053909 Eh
Sum of electronic and thermal Enthalpies -1882.052965 Eh
Sum of electronic and thermal Free Energies -1882.139826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7394 -0.4631 1.4108 1.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4502 -179.8035 -150.7996 -6.0396 -0.7688 9.4979

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