GENERAL INFO

Title: 000060034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 S 2
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: -1775.34307165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9112 -4.0774 1.9377 5.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2431 -143.2796 -176.2419 9.3832 -6.6551 -3.6233

JOB |

Energies

Energy Value Units
SCF Done: -1775.34304351 Eh
Zero-point correction 0.434289 Eh
Thermal correction to Energy 0.462548 Eh
Thermal correction to Enthalpy 0.463492 Eh
Thermal correction to Gibbs Free Energy 0.370032 Eh
Sum of electronic and zero-point Energies -1774.908755 Eh
Sum of electronic and thermal Energies -1774.880496 Eh
Sum of electronic and thermal Enthalpies -1774.879552 Eh
Sum of electronic and thermal Free Energies -1774.973011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6253 -4.1911 -2.2285 5.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4491 -152.9224 -173.8608 7.0255 9.5354 6.1485

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