GENERAL INFO

Title: 000156850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95342
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: -1510.24223539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7312 0.7368 7.3987 7.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2318 -152.4909 -174.1810 17.7876 19.1758 -7.8089

JOB |

Energies

Energy Value Units
SCF Done: -1510.24222591 Eh
Zero-point correction 0.432250 Eh
Thermal correction to Energy 0.458473 Eh
Thermal correction to Enthalpy 0.459418 Eh
Thermal correction to Gibbs Free Energy 0.370819 Eh
Sum of electronic and zero-point Energies -1509.809976 Eh
Sum of electronic and thermal Energies -1509.783753 Eh
Sum of electronic and thermal Enthalpies -1509.782808 Eh
Sum of electronic and thermal Free Energies -1509.871407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 0.2392 -7.4665 7.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1966 -150.6414 -174.7968 -16.5132 19.2010 6.7095

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