GENERAL INFO

Title: 000259901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O4S
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: -1559.95039290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3454 1.5022 -2.9147 4.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2080 -156.6489 -157.7005 -9.7910 -26.7148 10.5838

JOB |

Energies

Energy Value Units
SCF Done: -1559.95029098 Eh
Zero-point correction 0.360934 Eh
Thermal correction to Energy 0.387585 Eh
Thermal correction to Enthalpy 0.388529 Eh
Thermal correction to Gibbs Free Energy 0.296956 Eh
Sum of electronic and zero-point Energies -1559.589356 Eh
Sum of electronic and thermal Energies -1559.562706 Eh
Sum of electronic and thermal Enthalpies -1559.561762 Eh
Sum of electronic and thermal Free Energies -1559.653335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6605 3.5507 0.9410 4.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3181 -169.3794 -158.7333 12.2400 -2.1010 -3.8521

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