GENERAL INFO

Title: 000056977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 6 S 2
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: -1721.72766787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8763 5.7271 0.7776 5.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8044 -136.7679 -134.7365 8.6340 15.9415 -10.6671

JOB |

Energies

Energy Value Units
SCF Done: -1721.72766371 Eh
Zero-point correction 0.201143 Eh
Thermal correction to Energy 0.222668 Eh
Thermal correction to Enthalpy 0.223612 Eh
Thermal correction to Gibbs Free Energy 0.146236 Eh
Sum of electronic and zero-point Energies -1721.526521 Eh
Sum of electronic and thermal Energies -1721.504996 Eh
Sum of electronic and thermal Enthalpies -1721.504052 Eh
Sum of electronic and thermal Free Energies -1721.581428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6897 -5.7307 0.9246 5.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8406 -137.8224 -128.7080 -14.7262 -13.0809 -8.0985

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