GENERAL INFO

Title: 000235603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N3O4S2
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: -1991.24447949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7745 -1.6702 -2.1893 10.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0126 -173.9698 -170.7991 -1.2364 -0.5964 -0.6694

JOB |

Energies

Energy Value Units
SCF Done: -1991.24447053 Eh
Zero-point correction 0.283054 Eh
Thermal correction to Energy 0.307700 Eh
Thermal correction to Enthalpy 0.308644 Eh
Thermal correction to Gibbs Free Energy 0.223946 Eh
Sum of electronic and zero-point Energies -1990.961416 Eh
Sum of electronic and thermal Energies -1990.936771 Eh
Sum of electronic and thermal Enthalpies -1990.935826 Eh
Sum of electronic and thermal Free Energies -1991.020524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6858 -0.1223 3.0506 10.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1625 -174.0035 -171.5527 -1.6482 -2.9197 0.6675

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