GENERAL INFO

Title: 000295815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O5S
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: -1593.72893034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6198 0.9103 0.7144 1.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0024 -143.7416 -169.2306 13.1553 3.2634 10.2444

JOB |

Energies

Energy Value Units
SCF Done: -1593.72879425 Eh
Zero-point correction 0.298625 Eh
Thermal correction to Energy 0.322837 Eh
Thermal correction to Enthalpy 0.323781 Eh
Thermal correction to Gibbs Free Energy 0.239456 Eh
Sum of electronic and zero-point Energies -1593.430169 Eh
Sum of electronic and thermal Energies -1593.405957 Eh
Sum of electronic and thermal Enthalpies -1593.405013 Eh
Sum of electronic and thermal Free Energies -1593.489338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 0.9751 0.1331 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4746 -138.3164 -169.4167 -12.4854 -0.7720 10.2406

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