GENERAL INFO

Title: 000040770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 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: -1513.98180971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 0.1798 0.6097 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1516 -176.5172 -168.9585 0.3545 3.5557 -6.6807

JOB |

Energies

Energy Value Units
SCF Done: -1513.98155617 Eh
Zero-point correction 0.501537 Eh
Thermal correction to Energy 0.528135 Eh
Thermal correction to Enthalpy 0.529079 Eh
Thermal correction to Gibbs Free Energy 0.443173 Eh
Sum of electronic and zero-point Energies -1513.480020 Eh
Sum of electronic and thermal Energies -1513.453421 Eh
Sum of electronic and thermal Enthalpies -1513.452477 Eh
Sum of electronic and thermal Free Energies -1513.538384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5205 -0.1463 -0.6008 0.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9285 -175.8606 -169.9259 0.1386 -3.3393 -7.1048

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