GENERAL INFO

Title: 000227663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4S2
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: -1825.21330352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 4.8468 4.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4290 -168.3611 -153.5609 30.9676 0.0014 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1825.21333820 Eh
Zero-point correction 0.314775 Eh
Thermal correction to Energy 0.338238 Eh
Thermal correction to Enthalpy 0.339182 Eh
Thermal correction to Gibbs Free Energy 0.258943 Eh
Sum of electronic and zero-point Energies -1824.898563 Eh
Sum of electronic and thermal Energies -1824.875100 Eh
Sum of electronic and thermal Enthalpies -1824.874156 Eh
Sum of electronic and thermal Free Energies -1824.954395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8470 0.0000 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8868 -151.3601 -170.8995 -0.0003 -28.6937 -0.0001

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