GENERAL INFO

Title: 000236058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O4S
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: -1095.04604804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 -5.8659 -0.9237 7.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5248 -85.9317 -86.5170 -11.6579 -7.7045 -1.3415

JOB |

Energies

Energy Value Units
SCF Done: -1095.04607818 Eh
Zero-point correction 0.140446 Eh
Thermal correction to Energy 0.154269 Eh
Thermal correction to Enthalpy 0.155213 Eh
Thermal correction to Gibbs Free Energy 0.098301 Eh
Sum of electronic and zero-point Energies -1094.905632 Eh
Sum of electronic and thermal Energies -1094.891809 Eh
Sum of electronic and thermal Enthalpies -1094.890865 Eh
Sum of electronic and thermal Free Energies -1094.947778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4885 5.1398 0.2982 7.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2850 -83.5561 -85.8240 12.0284 6.0901 0.5719

Report data Creative Commons License
This HTML file Creative Commons License