GENERAL INFO

Title: 000269668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O6S
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: -1576.53382112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0623 -2.2198 6.4147 8.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5475 -119.8591 -137.3792 9.8942 -31.5399 -34.4772

JOB |

Energies

Energy Value Units
SCF Done: -1576.53379061 Eh
Zero-point correction 0.298612 Eh
Thermal correction to Energy 0.323570 Eh
Thermal correction to Enthalpy 0.324514 Eh
Thermal correction to Gibbs Free Energy 0.241486 Eh
Sum of electronic and zero-point Energies -1576.235179 Eh
Sum of electronic and thermal Energies -1576.210221 Eh
Sum of electronic and thermal Enthalpies -1576.209276 Eh
Sum of electronic and thermal Free Energies -1576.292305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2322 1.8274 -4.0078 8.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2107 -152.2729 -157.9494 -40.5460 9.5972 11.0475

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