GENERAL INFO

Title: 000261831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168996
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: -1939.39822985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7295 0.1332 0.2142 7.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3356 -161.2446 -164.9809 16.4408 -6.1057 -8.2762

JOB |

Energies

Energy Value Units
SCF Done: -1939.39815939 Eh
Zero-point correction 0.328504 Eh
Thermal correction to Energy 0.354758 Eh
Thermal correction to Enthalpy 0.355703 Eh
Thermal correction to Gibbs Free Energy 0.269120 Eh
Sum of electronic and zero-point Energies -1939.069655 Eh
Sum of electronic and thermal Energies -1939.043401 Eh
Sum of electronic and thermal Enthalpies -1939.042457 Eh
Sum of electronic and thermal Free Energies -1939.129040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6161 -0.2098 -1.3289 7.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2994 -156.4174 -172.8083 -14.9608 -5.7767 0.9439

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