GENERAL INFO

Title: 000244698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O6S
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: -1577.64598629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0736 2.9106 1.4166 4.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6558 -142.5314 -156.5853 21.1771 10.7631 2.9534

JOB |

Energies

Energy Value Units
SCF Done: -1577.64593068 Eh
Zero-point correction 0.319658 Eh
Thermal correction to Energy 0.345329 Eh
Thermal correction to Enthalpy 0.346274 Eh
Thermal correction to Gibbs Free Energy 0.261401 Eh
Sum of electronic and zero-point Energies -1577.326272 Eh
Sum of electronic and thermal Energies -1577.300601 Eh
Sum of electronic and thermal Enthalpies -1577.299657 Eh
Sum of electronic and thermal Free Energies -1577.384530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8181 3.4012 0.6451 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6428 -146.7346 -155.8423 19.7382 9.7980 1.2113

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