GENERAL INFO

Title: 000291564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O5S2
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: -1861.11221621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -2.1544 -0.0039 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1070 -129.6992 -178.7164 -0.0155 32.0917 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -1861.11215122 Eh
Zero-point correction 0.287651 Eh
Thermal correction to Energy 0.312579 Eh
Thermal correction to Enthalpy 0.313523 Eh
Thermal correction to Gibbs Free Energy 0.230435 Eh
Sum of electronic and zero-point Energies -1860.824500 Eh
Sum of electronic and thermal Energies -1860.799572 Eh
Sum of electronic and thermal Enthalpies -1860.798628 Eh
Sum of electronic and thermal Free Energies -1860.881716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.1544 0.0031 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2184 -128.6791 -173.6059 -0.0026 -34.8046 0.0002

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