GENERAL INFO

Title: 000114327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 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: -1362.47339609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 -2.7308 -0.1167 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9282 -154.0722 -164.1740 -0.6844 1.9279 4.7274

JOB |

Energies

Energy Value Units
SCF Done: -1362.47334626 Eh
Zero-point correction 0.467911 Eh
Thermal correction to Energy 0.493872 Eh
Thermal correction to Enthalpy 0.494816 Eh
Thermal correction to Gibbs Free Energy 0.410969 Eh
Sum of electronic and zero-point Energies -1362.005435 Eh
Sum of electronic and thermal Energies -1361.979474 Eh
Sum of electronic and thermal Enthalpies -1361.978530 Eh
Sum of electronic and thermal Free Energies -1362.062377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8399 1.7459 -0.1673 3.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4017 -153.0198 -163.9775 -2.0969 -3.5130 -3.8058

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