GENERAL INFO

Title: 000060707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 5 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: -1599.60915030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2659 -4.6720 -2.7753 6.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3732 -164.6316 -168.4479 1.3798 -18.9159 -2.9458

JOB |

Energies

Energy Value Units
SCF Done: -1599.60912064 Eh
Zero-point correction 0.407817 Eh
Thermal correction to Energy 0.436343 Eh
Thermal correction to Enthalpy 0.437287 Eh
Thermal correction to Gibbs Free Energy 0.344667 Eh
Sum of electronic and zero-point Energies -1599.201304 Eh
Sum of electronic and thermal Energies -1599.172778 Eh
Sum of electronic and thermal Enthalpies -1599.171834 Eh
Sum of electronic and thermal Free Energies -1599.264454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4517 -3.7355 3.7365 6.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9297 -162.8973 -170.0921 -6.7592 -17.4139 2.4018

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