GENERAL INFO

Title: 000270998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N6O5S
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: -1988.80270848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -5.2247 1.8217 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7656 -220.6864 -200.5680 -27.6619 -8.5923 -13.2414

JOB |

Energies

Energy Value Units
SCF Done: -1988.80264158 Eh
Zero-point correction 0.398120 Eh
Thermal correction to Energy 0.429781 Eh
Thermal correction to Enthalpy 0.430725 Eh
Thermal correction to Gibbs Free Energy 0.330437 Eh
Sum of electronic and zero-point Energies -1988.404521 Eh
Sum of electronic and thermal Energies -1988.372860 Eh
Sum of electronic and thermal Enthalpies -1988.371916 Eh
Sum of electronic and thermal Free Energies -1988.472205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1330 5.4870 -0.7433 5.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4812 -206.3975 -209.6233 -21.8305 25.7428 12.5581

Report data Creative Commons License
This HTML file Creative Commons License