GENERAL INFO

Title: 000135066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 5 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: -1636.99894013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5636 2.0393 1.7796 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5264 -170.2516 -194.3859 -9.4785 22.7423 3.0960

JOB |

Energies

Energy Value Units
SCF Done: -1636.99891456 Eh
Zero-point correction 0.456194 Eh
Thermal correction to Energy 0.483145 Eh
Thermal correction to Enthalpy 0.484090 Eh
Thermal correction to Gibbs Free Energy 0.393212 Eh
Sum of electronic and zero-point Energies -1636.542720 Eh
Sum of electronic and thermal Energies -1636.515769 Eh
Sum of electronic and thermal Enthalpies -1636.514825 Eh
Sum of electronic and thermal Free Energies -1636.605703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 -1.9456 -1.9088 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8540 -171.8554 -194.1964 10.4772 -22.2487 5.9197

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