GENERAL INFO

Title: 000264720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O4S
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: -1601.64149598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5912 6.0642 -1.6444 6.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2088 -183.2629 -169.5784 6.7138 27.3740 -0.7528

JOB |

Energies

Energy Value Units
SCF Done: -1601.64150842 Eh
Zero-point correction 0.438982 Eh
Thermal correction to Energy 0.466195 Eh
Thermal correction to Enthalpy 0.467139 Eh
Thermal correction to Gibbs Free Energy 0.378051 Eh
Sum of electronic and zero-point Energies -1601.202526 Eh
Sum of electronic and thermal Energies -1601.175313 Eh
Sum of electronic and thermal Enthalpies -1601.174369 Eh
Sum of electronic and thermal Free Energies -1601.263457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8784 5.6479 2.5668 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3742 -181.6842 -173.2846 -11.9071 23.2288 -1.9243

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