GENERAL INFO

Title: 000230265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3S2
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: -1557.64627963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0449 -1.4513 -1.9991 6.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1777 -121.0490 -120.2270 -27.1593 8.6894 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -1557.64624268 Eh
Zero-point correction 0.238222 Eh
Thermal correction to Energy 0.258227 Eh
Thermal correction to Enthalpy 0.259171 Eh
Thermal correction to Gibbs Free Energy 0.185636 Eh
Sum of electronic and zero-point Energies -1557.408020 Eh
Sum of electronic and thermal Energies -1557.388016 Eh
Sum of electronic and thermal Enthalpies -1557.387072 Eh
Sum of electronic and thermal Free Energies -1557.460607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0856 2.0833 1.1271 6.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1109 -120.2852 -121.2437 21.4474 -18.2844 2.8450

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