GENERAL INFO

Title: 000107050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 1 O 9 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1787.55333466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4020 -3.6825 0.5521 5.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8389 -162.1916 -147.2507 -15.1617 -9.2665 -21.5685

JOB |

Energies

Energy Value Units
SCF Done: -1787.55324416 Eh
Zero-point correction 0.355656 Eh
Thermal correction to Energy 0.384466 Eh
Thermal correction to Enthalpy 0.385410 Eh
Thermal correction to Gibbs Free Energy 0.293529 Eh
Sum of electronic and zero-point Energies -1787.197588 Eh
Sum of electronic and thermal Energies -1787.168778 Eh
Sum of electronic and thermal Enthalpies -1787.167834 Eh
Sum of electronic and thermal Free Energies -1787.259716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6729 -4.8540 -1.2001 6.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0738 -168.5687 -139.8168 15.6575 -1.0499 17.9129

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