GENERAL INFO

Title: 000272270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O5S2
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: -1758.35987873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1343 -4.3245 1.1679 4.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4575 -145.6368 -141.7404 -2.3786 -4.1013 -0.7059

JOB |

Energies

Energy Value Units
SCF Done: -1758.35987735 Eh
Zero-point correction 0.173670 Eh
Thermal correction to Energy 0.192416 Eh
Thermal correction to Enthalpy 0.193361 Eh
Thermal correction to Gibbs Free Energy 0.124867 Eh
Sum of electronic and zero-point Energies -1758.186207 Eh
Sum of electronic and thermal Energies -1758.167461 Eh
Sum of electronic and thermal Enthalpies -1758.166517 Eh
Sum of electronic and thermal Free Energies -1758.235010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1395 4.4465 0.5409 4.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3893 -141.7908 -142.8639 -0.0572 3.7616 -1.5625

Report data Creative Commons License
This HTML file Creative Commons License