GENERAL INFO

Title: 000251373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O6S2
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: -2030.73297238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2543 -3.0476 2.6076 11.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3744 -192.7051 -189.9786 -42.3049 -18.0562 -16.7119

JOB |

Energies

Energy Value Units
SCF Done: -2030.73299691 Eh
Zero-point correction 0.333366 Eh
Thermal correction to Energy 0.363817 Eh
Thermal correction to Enthalpy 0.364761 Eh
Thermal correction to Gibbs Free Energy 0.266271 Eh
Sum of electronic and zero-point Energies -2030.399631 Eh
Sum of electronic and thermal Energies -2030.369180 Eh
Sum of electronic and thermal Enthalpies -2030.368236 Eh
Sum of electronic and thermal Free Energies -2030.466726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1531 -4.1664 -0.8717 11.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8991 -181.0971 -181.2729 46.0782 -10.0273 5.6273

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