GENERAL INFO

Title: 000254274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O5S
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: -1453.78943260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9014 -4.1675 2.6167 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9460 -129.4037 -132.7184 -4.8315 -1.2544 -1.7620

JOB |

Energies

Energy Value Units
SCF Done: -1453.78944870 Eh
Zero-point correction 0.194104 Eh
Thermal correction to Energy 0.213205 Eh
Thermal correction to Enthalpy 0.214150 Eh
Thermal correction to Gibbs Free Energy 0.143841 Eh
Sum of electronic and zero-point Energies -1453.595345 Eh
Sum of electronic and thermal Energies -1453.576243 Eh
Sum of electronic and thermal Enthalpies -1453.575299 Eh
Sum of electronic and thermal Free Energies -1453.645608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4998 3.9714 2.4100 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4674 -126.4100 -132.7071 -6.3749 2.6233 2.0627

Report data Creative Commons License
This HTML file Creative Commons License