GENERAL INFO

Title: 000213980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30ClN3S
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: -1953.23785474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1939 0.2381 0.6292 4.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8042 -192.3143 -187.5997 -8.3552 7.2277 -1.9662

JOB |

Energies

Energy Value Units
SCF Done: -1953.23770081 Eh
Zero-point correction 0.492430 Eh
Thermal correction to Energy 0.517998 Eh
Thermal correction to Enthalpy 0.518942 Eh
Thermal correction to Gibbs Free Energy 0.435718 Eh
Sum of electronic and zero-point Energies -1952.745271 Eh
Sum of electronic and thermal Energies -1952.719703 Eh
Sum of electronic and thermal Enthalpies -1952.718759 Eh
Sum of electronic and thermal Free Energies -1952.801982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2039 -0.3085 -0.5249 4.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1557 -189.4838 -188.8540 9.8501 5.1083 2.8226

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