GENERAL INFO

Title: 000255360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5N3O4S
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: -1284.12779186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 3.5927 0.5229 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1821 -125.0104 -116.4284 27.0102 -0.9285 -0.5840

JOB |

Energies

Energy Value Units
SCF Done: -1284.12780219 Eh
Zero-point correction 0.147331 Eh
Thermal correction to Energy 0.162581 Eh
Thermal correction to Enthalpy 0.163525 Eh
Thermal correction to Gibbs Free Energy 0.102529 Eh
Sum of electronic and zero-point Energies -1283.980471 Eh
Sum of electronic and thermal Energies -1283.965222 Eh
Sum of electronic and thermal Enthalpies -1283.964277 Eh
Sum of electronic and thermal Free Energies -1284.025273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9590 3.5576 -0.4628 3.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3096 -126.4461 -116.4158 -26.1730 -1.4402 0.5412

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