GENERAL INFO

Title: 000217891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2OS
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: -1397.14852531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8577 1.0694 -2.4198 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9485 -160.3660 -148.0363 -4.0432 5.6795 0.5390

JOB |

Energies

Energy Value Units
SCF Done: -1397.14870277 Eh
Zero-point correction 0.425056 Eh
Thermal correction to Energy 0.448376 Eh
Thermal correction to Enthalpy 0.449321 Eh
Thermal correction to Gibbs Free Energy 0.371975 Eh
Sum of electronic and zero-point Energies -1396.723647 Eh
Sum of electronic and thermal Energies -1396.700326 Eh
Sum of electronic and thermal Enthalpies -1396.699382 Eh
Sum of electronic and thermal Free Energies -1396.776728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8461 1.2799 2.3198 2.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3860 -159.9561 -147.9467 5.6725 5.1141 0.2899

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