GENERAL INFO

Title: 000279834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O8S
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: -1862.00655471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6849 6.1772 -2.8565 7.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1692 -161.7170 -192.6820 39.8921 -9.0914 10.5297

JOB |

Energies

Energy Value Units
SCF Done: -1862.00646782 Eh
Zero-point correction 0.404280 Eh
Thermal correction to Energy 0.435988 Eh
Thermal correction to Enthalpy 0.436932 Eh
Thermal correction to Gibbs Free Energy 0.334011 Eh
Sum of electronic and zero-point Energies -1861.602187 Eh
Sum of electronic and thermal Energies -1861.570480 Eh
Sum of electronic and thermal Enthalpies -1861.569535 Eh
Sum of electronic and thermal Free Energies -1861.672457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1770 -5.8633 2.8383 7.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9747 -166.9131 -193.1514 -42.3330 9.2122 11.4647

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