GENERAL INFO

Title: 000247103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S4
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: -2278.61773687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -2.5739 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9491 -152.3967 -152.3185 9.2091 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2278.61769995 Eh
Zero-point correction 0.239583 Eh
Thermal correction to Energy 0.260292 Eh
Thermal correction to Enthalpy 0.261236 Eh
Thermal correction to Gibbs Free Energy 0.188948 Eh
Sum of electronic and zero-point Energies -2278.378117 Eh
Sum of electronic and thermal Energies -2278.357408 Eh
Sum of electronic and thermal Enthalpies -2278.356464 Eh
Sum of electronic and thermal Free Energies -2278.428752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5732 0.0000 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1394 -150.7941 -151.2029 -0.0001 9.9713 0.0001

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