GENERAL INFO

Title: 000223938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O4S
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: -1517.04865427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6017 -0.5666 1.5203 5.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9413 -171.3638 -150.9557 -8.5626 1.8434 15.0050

JOB |

Energies

Energy Value Units
SCF Done: -1517.04860582 Eh
Zero-point correction 0.267911 Eh
Thermal correction to Energy 0.290229 Eh
Thermal correction to Enthalpy 0.291173 Eh
Thermal correction to Gibbs Free Energy 0.211456 Eh
Sum of electronic and zero-point Energies -1516.780695 Eh
Sum of electronic and thermal Energies -1516.758377 Eh
Sum of electronic and thermal Enthalpies -1516.757433 Eh
Sum of electronic and thermal Free Energies -1516.837150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6034 -0.5527 -1.5202 5.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7203 -164.9477 -156.5589 9.4669 4.3707 -17.2765

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