GENERAL INFO

Title: 000270267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5O9S
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: -2120.00679896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0085 -2.1416 6.2804 11.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7903 -218.4918 -203.9147 -12.2849 -9.8945 -10.5546

JOB |

Energies

Energy Value Units
SCF Done: -2120.00663031 Eh
Zero-point correction 0.383321 Eh
Thermal correction to Energy 0.416710 Eh
Thermal correction to Enthalpy 0.417655 Eh
Thermal correction to Gibbs Free Energy 0.312561 Eh
Sum of electronic and zero-point Energies -2119.623309 Eh
Sum of electronic and thermal Energies -2119.589920 Eh
Sum of electronic and thermal Enthalpies -2119.588976 Eh
Sum of electronic and thermal Free Energies -2119.694070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3217 6.1563 -0.6174 11.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2154 -197.2527 -221.0855 3.4564 14.2403 -1.7492

Report data Creative Commons License
This HTML file Creative Commons License