GENERAL INFO

Title: 000131023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 O 3 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: -1659.07519917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 -8.0725 -2.0216 8.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6236 -214.4882 -174.8085 0.5810 -18.2469 14.0478

JOB |

Energies

Energy Value Units
SCF Done: -1659.07528635 Eh
Zero-point correction 0.484579 Eh
Thermal correction to Energy 0.514732 Eh
Thermal correction to Enthalpy 0.515676 Eh
Thermal correction to Gibbs Free Energy 0.419630 Eh
Sum of electronic and zero-point Energies -1658.590707 Eh
Sum of electronic and thermal Energies -1658.560554 Eh
Sum of electronic and thermal Enthalpies -1658.559610 Eh
Sum of electronic and thermal Free Energies -1658.655656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4423 8.1477 -1.2822 8.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0116 -209.8084 -180.1802 -5.3881 15.2274 -19.0124

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