GENERAL INFO

Title: 000232830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O2S
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: -1543.63989356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3335 0.1770 2.7875 3.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4601 -165.3039 -172.3689 -10.3985 6.9643 7.9604

JOB |

Energies

Energy Value Units
SCF Done: -1543.63997130 Eh
Zero-point correction 0.432037 Eh
Thermal correction to Energy 0.459712 Eh
Thermal correction to Enthalpy 0.460656 Eh
Thermal correction to Gibbs Free Energy 0.369936 Eh
Sum of electronic and zero-point Energies -1543.207934 Eh
Sum of electronic and thermal Energies -1543.180259 Eh
Sum of electronic and thermal Enthalpies -1543.179315 Eh
Sum of electronic and thermal Free Energies -1543.270035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -0.2673 2.9938 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1517 -149.4758 -164.6897 3.1525 11.2276 7.8166

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