GENERAL INFO

Title: 000212761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O2S
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: -1509.14653782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8698 -1.1613 -0.3199 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1362 -167.1676 -150.7384 -0.3291 -2.6776 -3.9690

JOB |

Energies

Energy Value Units
SCF Done: -1509.14649188 Eh
Zero-point correction 0.407600 Eh
Thermal correction to Energy 0.433906 Eh
Thermal correction to Enthalpy 0.434850 Eh
Thermal correction to Gibbs Free Energy 0.347551 Eh
Sum of electronic and zero-point Energies -1508.738892 Eh
Sum of electronic and thermal Energies -1508.712586 Eh
Sum of electronic and thermal Enthalpies -1508.711642 Eh
Sum of electronic and thermal Free Energies -1508.798941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8974 1.1489 -0.1755 2.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9524 -168.4844 -150.1514 -1.7529 2.7338 0.2481

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