GENERAL INFO

Title: 000218224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3OS
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: -1451.27105340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 -1.9166 -4.1491 4.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1065 -161.3886 -152.8437 -13.8211 -17.8027 1.5797

JOB |

Energies

Energy Value Units
SCF Done: -1451.27100391 Eh
Zero-point correction 0.419013 Eh
Thermal correction to Energy 0.443204 Eh
Thermal correction to Enthalpy 0.444148 Eh
Thermal correction to Gibbs Free Energy 0.363466 Eh
Sum of electronic and zero-point Energies -1450.851991 Eh
Sum of electronic and thermal Energies -1450.827800 Eh
Sum of electronic and thermal Enthalpies -1450.826856 Eh
Sum of electronic and thermal Free Energies -1450.907538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 2.3586 3.9828 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5286 -164.3400 -153.3427 14.7960 16.6916 0.2484

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