GENERAL INFO

Title: 000109654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 6 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: -1690.72257146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8545 1.7568 4.2301 13.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6592 -118.4098 -135.8795 21.1285 3.6470 8.6443

JOB |

Energies

Energy Value Units
SCF Done: -1690.72247205 Eh
Zero-point correction 0.245165 Eh
Thermal correction to Energy 0.267047 Eh
Thermal correction to Enthalpy 0.267991 Eh
Thermal correction to Gibbs Free Energy 0.193747 Eh
Sum of electronic and zero-point Energies -1690.477307 Eh
Sum of electronic and thermal Energies -1690.455425 Eh
Sum of electronic and thermal Enthalpies -1690.454481 Eh
Sum of electronic and thermal Free Energies -1690.528725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9181 1.4664 4.1453 13.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3233 -115.9268 -136.7070 18.7773 0.9941 8.2424

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