GENERAL INFO

Title: 000214262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2OS
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: -1437.64321627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7287 -0.4077 2.6822 7.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3611 -160.2845 -158.2191 6.0541 2.4538 -0.1967

JOB |

Energies

Energy Value Units
SCF Done: -1437.64316728 Eh
Zero-point correction 0.477344 Eh
Thermal correction to Energy 0.501804 Eh
Thermal correction to Enthalpy 0.502748 Eh
Thermal correction to Gibbs Free Energy 0.424502 Eh
Sum of electronic and zero-point Energies -1437.165823 Eh
Sum of electronic and thermal Energies -1437.141363 Eh
Sum of electronic and thermal Enthalpies -1437.140419 Eh
Sum of electronic and thermal Free Energies -1437.218665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6893 0.6751 2.7261 7.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5752 -160.5117 -158.2469 6.5294 -1.5556 0.4683

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