GENERAL INFO

Title: 000223178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2S2
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: -1537.71949267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9999 -7.9856 -0.5977 8.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7824 -125.3091 -125.1961 -14.5274 -2.6641 -9.3688

JOB |

Energies

Energy Value Units
SCF Done: -1537.71947222 Eh
Zero-point correction 0.250904 Eh
Thermal correction to Energy 0.270192 Eh
Thermal correction to Enthalpy 0.271136 Eh
Thermal correction to Gibbs Free Energy 0.201629 Eh
Sum of electronic and zero-point Energies -1537.468568 Eh
Sum of electronic and thermal Energies -1537.449280 Eh
Sum of electronic and thermal Enthalpies -1537.448336 Eh
Sum of electronic and thermal Free Energies -1537.517843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0258 7.3831 -2.1109 8.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0011 -124.4756 -125.4430 -12.7809 9.5089 8.0516

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