GENERAL INFO

Title: 000290754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4S2
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: -1824.27231955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7736 -4.4810 -0.0475 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6178 -148.1944 -158.3997 29.4234 -4.0553 -1.9460

JOB |

Energies

Energy Value Units
SCF Done: -1824.27224954 Eh
Zero-point correction 0.294380 Eh
Thermal correction to Energy 0.317941 Eh
Thermal correction to Enthalpy 0.318885 Eh
Thermal correction to Gibbs Free Energy 0.234384 Eh
Sum of electronic and zero-point Energies -1823.977869 Eh
Sum of electronic and thermal Energies -1823.954309 Eh
Sum of electronic and thermal Enthalpies -1823.953365 Eh
Sum of electronic and thermal Free Energies -1824.037866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1265 4.0650 1.4779 4.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0673 -143.0150 -158.5611 -27.7418 -5.7228 2.3248

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