GENERAL INFO

Title: 000270034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O5S
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: -1438.82685814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8424 0.0791 3.4728 5.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5271 -155.7269 -129.7428 9.7880 -7.0556 9.9725

JOB |

Energies

Energy Value Units
SCF Done: -1438.82683555 Eh
Zero-point correction 0.228243 Eh
Thermal correction to Energy 0.248566 Eh
Thermal correction to Enthalpy 0.249510 Eh
Thermal correction to Gibbs Free Energy 0.176111 Eh
Sum of electronic and zero-point Energies -1438.598593 Eh
Sum of electronic and thermal Energies -1438.578269 Eh
Sum of electronic and thermal Enthalpies -1438.577325 Eh
Sum of electronic and thermal Free Energies -1438.650725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9415 0.6325 -3.2714 5.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3122 -151.2846 -134.6320 -8.9098 -9.2186 -13.5308

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