GENERAL INFO

Title: 000221325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O5S
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: -1361.42982071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7199 1.6570 -1.1367 5.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4086 -139.4940 -121.9617 17.8492 -1.3273 11.2786

JOB |

Energies

Energy Value Units
SCF Done: -1361.42988778 Eh
Zero-point correction 0.191244 Eh
Thermal correction to Energy 0.210132 Eh
Thermal correction to Enthalpy 0.211076 Eh
Thermal correction to Gibbs Free Energy 0.139848 Eh
Sum of electronic and zero-point Energies -1361.238644 Eh
Sum of electronic and thermal Energies -1361.219756 Eh
Sum of electronic and thermal Enthalpies -1361.218812 Eh
Sum of electronic and thermal Free Energies -1361.290040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6782 -1.6979 -1.2463 5.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9072 -135.9796 -123.9197 18.9149 3.2063 -12.3453

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