GENERAL INFO

Title: 000115260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 6 S 1
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: -1442.92998730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8435 -0.2785 -1.7092 3.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5536 -133.5213 -133.3817 0.1011 -17.5497 -3.0710

JOB |

Energies

Energy Value Units
SCF Done: -1442.93005618 Eh
Zero-point correction 0.310851 Eh
Thermal correction to Energy 0.334850 Eh
Thermal correction to Enthalpy 0.335794 Eh
Thermal correction to Gibbs Free Energy 0.252422 Eh
Sum of electronic and zero-point Energies -1442.619206 Eh
Sum of electronic and thermal Energies -1442.595206 Eh
Sum of electronic and thermal Enthalpies -1442.594262 Eh
Sum of electronic and thermal Free Energies -1442.677634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8652 0.8371 -1.4731 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4699 -130.4033 -136.9724 9.4709 -14.0589 -0.8490

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