GENERAL INFO

Title: 000153865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 6 S 3
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: -2298.63617713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7214 3.4747 -2.1233 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1958 -154.1664 -197.7863 9.7745 -9.9637 -3.3148

JOB |

Energies

Energy Value Units
SCF Done: -2298.63614553 Eh
Zero-point correction 0.431554 Eh
Thermal correction to Energy 0.462661 Eh
Thermal correction to Enthalpy 0.463605 Eh
Thermal correction to Gibbs Free Energy 0.364008 Eh
Sum of electronic and zero-point Energies -2298.204592 Eh
Sum of electronic and thermal Energies -2298.173484 Eh
Sum of electronic and thermal Enthalpies -2298.172540 Eh
Sum of electronic and thermal Free Energies -2298.272137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6079 -3.7455 1.6440 4.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2793 -151.4494 -196.3485 -12.5229 5.8042 1.4903

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