GENERAL INFO

Title: 000259203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N5O2S
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: -1714.14519118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3760 -1.6929 5.7045 7.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1691 -186.5138 -191.6450 4.7465 1.0758 3.0125

JOB |

Energies

Energy Value Units
SCF Done: -1714.14519466 Eh
Zero-point correction 0.482461 Eh
Thermal correction to Energy 0.514128 Eh
Thermal correction to Enthalpy 0.515073 Eh
Thermal correction to Gibbs Free Energy 0.416192 Eh
Sum of electronic and zero-point Energies -1713.662733 Eh
Sum of electronic and thermal Energies -1713.631066 Eh
Sum of electronic and thermal Enthalpies -1713.630122 Eh
Sum of electronic and thermal Free Energies -1713.729003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4545 5.7361 -1.3477 7.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8933 -192.3319 -185.9030 -1.6099 -2.8888 1.8329

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