GENERAL INFO

Title: 000281419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O5S
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: -1649.93360218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 -0.3017 -1.3079 1.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1159 -163.2164 -173.6247 -20.2142 4.0482 20.0802

JOB |

Energies

Energy Value Units
SCF Done: -1649.93355329 Eh
Zero-point correction 0.330307 Eh
Thermal correction to Energy 0.358026 Eh
Thermal correction to Enthalpy 0.358970 Eh
Thermal correction to Gibbs Free Energy 0.267253 Eh
Sum of electronic and zero-point Energies -1649.603246 Eh
Sum of electronic and thermal Energies -1649.575527 Eh
Sum of electronic and thermal Enthalpies -1649.574583 Eh
Sum of electronic and thermal Free Energies -1649.666301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1503 -0.3609 1.3269 1.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4369 -151.4861 -172.2698 22.2787 11.7189 -12.7551

Report data Creative Commons License
This HTML file Creative Commons License