GENERAL INFO

Title: 000270257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N5O9S
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: -2084.55854736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 4.8126 5.7945 7.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6145 -225.3859 -198.9277 -9.5780 -9.4589 -10.9512

JOB |

Energies

Energy Value Units
SCF Done: -2084.55838648 Eh
Zero-point correction 0.422550 Eh
Thermal correction to Energy 0.457919 Eh
Thermal correction to Enthalpy 0.458863 Eh
Thermal correction to Gibbs Free Energy 0.350122 Eh
Sum of electronic and zero-point Energies -2084.135836 Eh
Sum of electronic and thermal Energies -2084.100468 Eh
Sum of electronic and thermal Enthalpies -2084.099523 Eh
Sum of electronic and thermal Free Energies -2084.208264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1958 5.1445 -5.4982 7.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8850 -229.0211 -193.4915 6.7400 -6.8564 8.1574

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