GENERAL INFO

Title: 000272451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O9S
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: -1934.40098153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 -3.3948 0.2359 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6078 -182.1774 -186.3200 36.7030 28.5059 1.0105

JOB |

Energies

Energy Value Units
SCF Done: -1934.40084300 Eh
Zero-point correction 0.358818 Eh
Thermal correction to Energy 0.390404 Eh
Thermal correction to Enthalpy 0.391349 Eh
Thermal correction to Gibbs Free Energy 0.291076 Eh
Sum of electronic and zero-point Energies -1934.042025 Eh
Sum of electronic and thermal Energies -1934.010439 Eh
Sum of electronic and thermal Enthalpies -1934.009494 Eh
Sum of electronic and thermal Free Energies -1934.109767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2007 -2.4166 -1.6784 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4463 -169.9001 -183.8751 -35.6553 11.1919 -6.6026

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