GENERAL INFO

Title: 000003873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1717.03858381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4511 3.8709 3.1223 6.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3612 -195.1948 -191.1976 -32.6972 -13.2258 1.0371

JOB |

Energies

Energy Value Units
SCF Done: -1717.03848661 Eh
Zero-point correction 0.476957 Eh
Thermal correction to Energy 0.507709 Eh
Thermal correction to Enthalpy 0.508654 Eh
Thermal correction to Gibbs Free Energy 0.409184 Eh
Sum of electronic and zero-point Energies -1716.561530 Eh
Sum of electronic and thermal Energies -1716.530777 Eh
Sum of electronic and thermal Enthalpies -1716.529833 Eh
Sum of electronic and thermal Free Energies -1716.629303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2610 4.5719 2.2587 6.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8247 -197.7384 -190.8489 -30.5065 -8.6118 2.9766

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