GENERAL INFO

Title: 000053677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 4 O 1 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: -1585.03189373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8911 -2.6766 0.4446 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3426 -163.8553 -185.2580 -1.4654 -7.0907 -4.1338

JOB |

Energies

Energy Value Units
SCF Done: -1585.03187425 Eh
Zero-point correction 0.490516 Eh
Thermal correction to Energy 0.518979 Eh
Thermal correction to Enthalpy 0.519923 Eh
Thermal correction to Gibbs Free Energy 0.426140 Eh
Sum of electronic and zero-point Energies -1584.541358 Eh
Sum of electronic and thermal Energies -1584.512895 Eh
Sum of electronic and thermal Enthalpies -1584.511951 Eh
Sum of electronic and thermal Free Energies -1584.605734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9905 2.6749 0.1465 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9937 -162.9168 -185.7810 -1.5875 7.1612 2.1427

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