GENERAL INFO

Title: 000235580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO6S2
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: -1882.16485278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2816 5.8971 2.1204 7.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9497 -156.1238 -153.8128 21.8258 -4.1819 -6.5879

JOB |

Energies

Energy Value Units
SCF Done: -1882.16482837 Eh
Zero-point correction 0.297349 Eh
Thermal correction to Energy 0.323168 Eh
Thermal correction to Enthalpy 0.324112 Eh
Thermal correction to Gibbs Free Energy 0.237776 Eh
Sum of electronic and zero-point Energies -1881.867479 Eh
Sum of electronic and thermal Energies -1881.841660 Eh
Sum of electronic and thermal Enthalpies -1881.840716 Eh
Sum of electronic and thermal Free Energies -1881.927053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8228 6.7523 2.0108 7.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6717 -148.2586 -154.1416 16.2577 -8.2221 -5.1003

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