GENERAL INFO

Title: 000231912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6S
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: -1655.07194437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -6.5859 -5.4862 8.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1436 -187.0423 -160.6888 0.0632 -0.0769 -3.9091

JOB |

Energies

Energy Value Units
SCF Done: -1655.07196474 Eh
Zero-point correction 0.357580 Eh
Thermal correction to Energy 0.384991 Eh
Thermal correction to Enthalpy 0.385935 Eh
Thermal correction to Gibbs Free Energy 0.294968 Eh
Sum of electronic and zero-point Energies -1654.714385 Eh
Sum of electronic and thermal Energies -1654.686974 Eh
Sum of electronic and thermal Enthalpies -1654.686030 Eh
Sum of electronic and thermal Free Energies -1654.776997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -6.1772 -5.9420 8.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1402 -187.5642 -162.6426 0.0071 0.0007 -6.9862

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