GENERAL INFO

Title: 000107841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1640.84670091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7989 1.3953 -1.3215 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3372 -167.4542 -176.8974 -13.1442 10.6544 2.9656

JOB |

Energies

Energy Value Units
SCF Done: -1640.84669352 Eh
Zero-point correction 0.452165 Eh
Thermal correction to Energy 0.481851 Eh
Thermal correction to Enthalpy 0.482795 Eh
Thermal correction to Gibbs Free Energy 0.386760 Eh
Sum of electronic and zero-point Energies -1640.394529 Eh
Sum of electronic and thermal Energies -1640.364842 Eh
Sum of electronic and thermal Enthalpies -1640.363898 Eh
Sum of electronic and thermal Free Energies -1640.459934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9315 0.8601 -1.4799 3.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6739 -170.6986 -176.8708 -11.4554 11.8899 3.7444

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