GENERAL INFO

Title: 000034483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 2 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: -1418.10483317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7774 -3.2456 -4.0055 5.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4068 -152.9673 -164.2598 -17.7260 -10.6103 -9.1102

JOB |

Energies

Energy Value Units
SCF Done: -1418.10485646 Eh
Zero-point correction 0.429009 Eh
Thermal correction to Energy 0.455267 Eh
Thermal correction to Enthalpy 0.456211 Eh
Thermal correction to Gibbs Free Energy 0.371925 Eh
Sum of electronic and zero-point Energies -1417.675847 Eh
Sum of electronic and thermal Energies -1417.649590 Eh
Sum of electronic and thermal Enthalpies -1417.648646 Eh
Sum of electronic and thermal Free Energies -1417.732932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0657 -2.4613 4.4059 5.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4344 -146.5479 -165.6062 16.4900 -13.0378 5.6956

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