GENERAL INFO

Title: 000135784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 O 9 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: -2045.12745911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7750 -3.9012 0.0721 5.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2736 -187.0134 -200.2279 -32.3423 -4.8742 2.8223

JOB |

Energies

Energy Value Units
SCF Done: -2045.12743844 Eh
Zero-point correction 0.393870 Eh
Thermal correction to Energy 0.427678 Eh
Thermal correction to Enthalpy 0.428623 Eh
Thermal correction to Gibbs Free Energy 0.320797 Eh
Sum of electronic and zero-point Energies -2044.733568 Eh
Sum of electronic and thermal Energies -2044.699760 Eh
Sum of electronic and thermal Enthalpies -2044.698816 Eh
Sum of electronic and thermal Free Energies -2044.806641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6000 -4.0635 0.0379 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3567 -185.0558 -200.2709 -31.6381 -5.7443 2.8843

Report data Creative Commons License
This HTML file Creative Commons License