GENERAL INFO

Title: 000133079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1602.57322503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3702 2.5721 0.2371 9.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0884 -172.2595 -164.7688 -17.4485 1.1856 -2.9462

JOB |

Energies

Energy Value Units
SCF Done: -1602.57325273 Eh
Zero-point correction 0.448260 Eh
Thermal correction to Energy 0.475356 Eh
Thermal correction to Enthalpy 0.476300 Eh
Thermal correction to Gibbs Free Energy 0.386406 Eh
Sum of electronic and zero-point Energies -1602.124992 Eh
Sum of electronic and thermal Energies -1602.097897 Eh
Sum of electronic and thermal Enthalpies -1602.096953 Eh
Sum of electronic and thermal Free Energies -1602.186847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3309 2.4184 -1.2535 9.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2887 -169.5039 -168.0591 16.6142 -4.9970 4.7674

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