GENERAL INFO

Title: 000296247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O8S2
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: -2258.22361216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7907 3.8026 -1.4331 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6182 -198.6150 -210.7201 2.3232 -17.7101 -4.1559

JOB |

Energies

Energy Value Units
SCF Done: -2258.22370555 Eh
Zero-point correction 0.375252 Eh
Thermal correction to Energy 0.408220 Eh
Thermal correction to Enthalpy 0.409164 Eh
Thermal correction to Gibbs Free Energy 0.305642 Eh
Sum of electronic and zero-point Energies -2257.848453 Eh
Sum of electronic and thermal Energies -2257.815486 Eh
Sum of electronic and thermal Enthalpies -2257.814542 Eh
Sum of electronic and thermal Free Energies -2257.918064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9607 3.9496 0.5255 4.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1277 -198.3246 -211.7770 -8.5303 -16.7717 0.5947

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