GENERAL INFO

Title: 000168908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 O 4 S 1
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: -1601.84303009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2405 2.7348 4.1890 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8585 -173.5139 -172.0671 -9.8609 -10.8732 1.2625

JOB |

Energies

Energy Value Units
SCF Done: -1601.84284664 Eh
Zero-point correction 0.444140 Eh
Thermal correction to Energy 0.468650 Eh
Thermal correction to Enthalpy 0.469594 Eh
Thermal correction to Gibbs Free Energy 0.390702 Eh
Sum of electronic and zero-point Energies -1601.398707 Eh
Sum of electronic and thermal Energies -1601.374196 Eh
Sum of electronic and thermal Enthalpies -1601.373252 Eh
Sum of electronic and thermal Free Energies -1601.452145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7245 4.4803 1.5958 5.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1852 -173.7418 -174.9917 9.8670 5.7240 -1.1766

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