GENERAL INFO

Title: 000116899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 4 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: -1722.09449632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0442 -0.8639 6.3990 6.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6666 -192.2817 -175.3398 0.3012 -29.4697 -0.4872

JOB |

Energies

Energy Value Units
SCF Done: -1722.09451712 Eh
Zero-point correction 0.340909 Eh
Thermal correction to Energy 0.369150 Eh
Thermal correction to Enthalpy 0.370094 Eh
Thermal correction to Gibbs Free Energy 0.277428 Eh
Sum of electronic and zero-point Energies -1721.753608 Eh
Sum of electronic and thermal Energies -1721.725367 Eh
Sum of electronic and thermal Enthalpies -1721.724423 Eh
Sum of electronic and thermal Free Energies -1721.817089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 1.0854 6.3655 6.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2858 -191.5927 -176.0895 2.2318 27.0692 4.3561

Report data Creative Commons License
This HTML file Creative Commons License