GENERAL INFO

Title: 000258501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N11O2S
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: -1578.32997105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9148 -3.4927 -2.0976 7.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9256 -85.5297 -156.2906 -2.3306 -13.4394 15.6418

JOB |

Energies

Energy Value Units
SCF Done: -1578.32995891 Eh
Zero-point correction 0.306921 Eh
Thermal correction to Energy 0.335073 Eh
Thermal correction to Enthalpy 0.336017 Eh
Thermal correction to Gibbs Free Energy 0.244418 Eh
Sum of electronic and zero-point Energies -1578.023038 Eh
Sum of electronic and thermal Energies -1577.994886 Eh
Sum of electronic and thermal Enthalpies -1577.993942 Eh
Sum of electronic and thermal Free Energies -1578.085540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3789 -3.1827 -0.8796 7.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8948 -80.7462 -157.6369 4.1934 -13.1321 1.9714

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