GENERAL INFO

Title: 000003075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1661.06747283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2111 2.3595 1.3498 17.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9445 -152.5068 -158.8392 4.4840 -33.2389 -13.7698

JOB |

Energies

Energy Value Units
SCF Done: -1661.06747513 Eh
Zero-point correction 0.454516 Eh
Thermal correction to Energy 0.483888 Eh
Thermal correction to Enthalpy 0.484832 Eh
Thermal correction to Gibbs Free Energy 0.391544 Eh
Sum of electronic and zero-point Energies -1660.612959 Eh
Sum of electronic and thermal Energies -1660.583587 Eh
Sum of electronic and thermal Enthalpies -1660.582643 Eh
Sum of electronic and thermal Free Energies -1660.675931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0979 2.4614 -1.7209 16.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7212 -149.7286 -163.2237 -5.5461 -31.7301 10.7023

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