GENERAL INFO

Title: 000146388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 5 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: -1524.71562485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9961 -2.1749 0.3343 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9854 -165.8247 -178.8519 -2.7606 -4.0951 -1.3833

JOB |

Energies

Energy Value Units
SCF Done: -1524.71554071 Eh
Zero-point correction 0.452130 Eh
Thermal correction to Energy 0.478998 Eh
Thermal correction to Enthalpy 0.479942 Eh
Thermal correction to Gibbs Free Energy 0.392192 Eh
Sum of electronic and zero-point Energies -1524.263411 Eh
Sum of electronic and thermal Energies -1524.236542 Eh
Sum of electronic and thermal Enthalpies -1524.235598 Eh
Sum of electronic and thermal Free Energies -1524.323349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9889 -2.2119 -0.0132 4.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6167 -166.4479 -179.0500 -1.7546 -3.3654 0.7963

Report data Creative Commons License
This HTML file Creative Commons License