GENERAL INFO

Title: 000004203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 5 O 4 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1323.67116245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6695 -2.2264 -1.7952 5.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0752 -80.7484 -118.7860 8.1641 -15.6522 -0.4881

JOB |

Energies

Energy Value Units
SCF Done: -1323.67117943 Eh
Zero-point correction 0.269692 Eh
Thermal correction to Energy 0.289728 Eh
Thermal correction to Enthalpy 0.290672 Eh
Thermal correction to Gibbs Free Energy 0.220302 Eh
Sum of electronic and zero-point Energies -1323.401488 Eh
Sum of electronic and thermal Energies -1323.381452 Eh
Sum of electronic and thermal Enthalpies -1323.380507 Eh
Sum of electronic and thermal Free Energies -1323.450877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8214 1.7329 -1.9584 6.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2840 -81.1058 -119.9859 8.7699 12.7843 -1.1289

Report data Creative Commons License
This HTML file Creative Commons License