GENERAL INFO

Title: 000291884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O5S
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: -1558.93067404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6067 0.8171 -2.4591 7.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7810 -175.7978 -160.3833 -17.5567 -1.9227 -5.4370

JOB |

Energies

Energy Value Units
SCF Done: -1558.93067485 Eh
Zero-point correction 0.351547 Eh
Thermal correction to Energy 0.378864 Eh
Thermal correction to Enthalpy 0.379808 Eh
Thermal correction to Gibbs Free Energy 0.288431 Eh
Sum of electronic and zero-point Energies -1558.579128 Eh
Sum of electronic and thermal Energies -1558.551811 Eh
Sum of electronic and thermal Enthalpies -1558.550867 Eh
Sum of electronic and thermal Free Energies -1558.642244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5225 0.8027 -2.6800 7.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5608 -178.0469 -159.1714 -16.1564 -0.5463 -3.5294

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