GENERAL INFO

Title: 000287754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O3S
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: -1364.82843277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3093 -6.5308 -1.9567 9.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5867 -132.2668 -136.8439 -3.4304 28.7455 1.5198

JOB |

Energies

Energy Value Units
SCF Done: -1364.82851950 Eh
Zero-point correction 0.235251 Eh
Thermal correction to Energy 0.253672 Eh
Thermal correction to Enthalpy 0.254616 Eh
Thermal correction to Gibbs Free Energy 0.185331 Eh
Sum of electronic and zero-point Energies -1364.593268 Eh
Sum of electronic and thermal Energies -1364.574848 Eh
Sum of electronic and thermal Enthalpies -1364.573904 Eh
Sum of electronic and thermal Free Energies -1364.643188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7349 5.7187 -2.8671 9.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5852 -132.5084 -137.3407 -17.4379 -23.4699 -0.5175

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