GENERAL INFO

Title: 000261836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4S2
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: -1939.38834888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.8506 9.3749 9.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1119 -180.0471 -173.1934 46.3498 -4.5368 0.3849

JOB |

Energies

Energy Value Units
SCF Done: -1939.38833101 Eh
Zero-point correction 0.328903 Eh
Thermal correction to Energy 0.355806 Eh
Thermal correction to Enthalpy 0.356750 Eh
Thermal correction to Gibbs Free Energy 0.267399 Eh
Sum of electronic and zero-point Energies -1939.059428 Eh
Sum of electronic and thermal Energies -1939.032525 Eh
Sum of electronic and thermal Enthalpies -1939.031581 Eh
Sum of electronic and thermal Free Energies -1939.120932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 -0.7751 9.3815 9.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8470 -177.2830 -171.8771 46.3907 4.1809 -0.4618

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