GENERAL INFO

Title: 000270416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4S2
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: -1750.71574674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 1.5670 0.0493 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1115 -127.7184 -154.3242 -0.6162 20.0446 0.7760

JOB |

Energies

Energy Value Units
SCF Done: -1750.71573099 Eh
Zero-point correction 0.328912 Eh
Thermal correction to Energy 0.353490 Eh
Thermal correction to Enthalpy 0.354434 Eh
Thermal correction to Gibbs Free Energy 0.267488 Eh
Sum of electronic and zero-point Energies -1750.386819 Eh
Sum of electronic and thermal Energies -1750.362241 Eh
Sum of electronic and thermal Enthalpies -1750.361297 Eh
Sum of electronic and thermal Free Energies -1750.448243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 -1.5672 -0.0003 1.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8761 -129.1481 -153.5808 0.3307 -19.8130 0.1369

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