GENERAL INFO

Title: 000252543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O4S2
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: -2048.77641109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0923 4.2856 -5.7007 10.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5282 -185.3603 -194.5115 -5.5051 4.5134 -28.1546

JOB |

Energies

Energy Value Units
SCF Done: -2048.77626321 Eh
Zero-point correction 0.340961 Eh
Thermal correction to Energy 0.369643 Eh
Thermal correction to Enthalpy 0.370588 Eh
Thermal correction to Gibbs Free Energy 0.278654 Eh
Sum of electronic and zero-point Energies -2048.435302 Eh
Sum of electronic and thermal Energies -2048.406620 Eh
Sum of electronic and thermal Enthalpies -2048.405676 Eh
Sum of electronic and thermal Free Energies -2048.497610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0088 1.8714 -5.7900 10.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8248 -193.4387 -185.5609 9.6227 6.8388 -27.1088

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