GENERAL INFO

Title: 000282336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N6O4S
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: -1841.26267295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1830 4.8830 -2.1806 8.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0727 -191.4789 -195.2349 -8.3819 -15.6804 5.7714

JOB |

Energies

Energy Value Units
SCF Done: -1841.26259279 Eh
Zero-point correction 0.451392 Eh
Thermal correction to Energy 0.484345 Eh
Thermal correction to Enthalpy 0.485289 Eh
Thermal correction to Gibbs Free Energy 0.384329 Eh
Sum of electronic and zero-point Energies -1840.811201 Eh
Sum of electronic and thermal Energies -1840.778248 Eh
Sum of electronic and thermal Enthalpies -1840.777304 Eh
Sum of electronic and thermal Free Energies -1840.878263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4032 4.5490 2.2653 8.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1466 -191.6292 -196.0084 11.9519 -16.2649 -4.8192

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