GENERAL INFO

Title: 000270779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4S
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: -1324.48541871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8873 -2.1677 -2.8027 6.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5342 -142.3116 -111.7186 9.1428 -4.0031 1.8010

JOB |

Energies

Energy Value Units
SCF Done: -1324.48544232 Eh
Zero-point correction 0.197396 Eh
Thermal correction to Energy 0.214719 Eh
Thermal correction to Enthalpy 0.215663 Eh
Thermal correction to Gibbs Free Energy 0.149504 Eh
Sum of electronic and zero-point Energies -1324.288046 Eh
Sum of electronic and thermal Energies -1324.270723 Eh
Sum of electronic and thermal Enthalpies -1324.269779 Eh
Sum of electronic and thermal Free Energies -1324.335939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4267 -1.3087 -2.2962 6.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7674 -143.7527 -111.3006 9.7902 0.7897 -2.3271

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