GENERAL INFO

Title: 000044165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 2 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: -1510.38259020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1959 5.1364 1.5209 5.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2653 -183.0795 -168.2428 1.6910 10.3289 -5.5591

JOB |

Energies

Energy Value Units
SCF Done: -1510.38252355 Eh
Zero-point correction 0.434921 Eh
Thermal correction to Energy 0.460258 Eh
Thermal correction to Enthalpy 0.461202 Eh
Thermal correction to Gibbs Free Energy 0.377540 Eh
Sum of electronic and zero-point Energies -1509.947603 Eh
Sum of electronic and thermal Energies -1509.922266 Eh
Sum of electronic and thermal Enthalpies -1509.921322 Eh
Sum of electronic and thermal Free Energies -1510.004984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 -5.1705 1.7155 5.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8126 -182.5523 -168.5489 1.0742 -10.6763 5.2275

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