GENERAL INFO

Title: 000225707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O5S
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: -1635.19228234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 3.0276 -5.2875 6.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5446 -142.7451 -173.4196 3.2236 18.3325 -8.8224

JOB |

Energies

Energy Value Units
SCF Done: -1635.19225073 Eh
Zero-point correction 0.367734 Eh
Thermal correction to Energy 0.395526 Eh
Thermal correction to Enthalpy 0.396470 Eh
Thermal correction to Gibbs Free Energy 0.303692 Eh
Sum of electronic and zero-point Energies -1634.824517 Eh
Sum of electronic and thermal Energies -1634.796725 Eh
Sum of electronic and thermal Enthalpies -1634.795781 Eh
Sum of electronic and thermal Free Energies -1634.888559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1816 2.3802 5.7167 6.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5757 -145.2390 -173.9271 -4.7403 15.4435 12.5088

Report data Creative Commons License
This HTML file Creative Commons License