GENERAL INFO

Title: 000263010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3S
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: -1059.20474256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 0.1924 -2.5226 3.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6229 -92.7180 -90.5414 5.3264 -1.5920 -0.9113

JOB |

Energies

Energy Value Units
SCF Done: -1059.20472949 Eh
Zero-point correction 0.163390 Eh
Thermal correction to Energy 0.178509 Eh
Thermal correction to Enthalpy 0.179454 Eh
Thermal correction to Gibbs Free Energy 0.118142 Eh
Sum of electronic and zero-point Energies -1059.041339 Eh
Sum of electronic and thermal Energies -1059.026220 Eh
Sum of electronic and thermal Enthalpies -1059.025276 Eh
Sum of electronic and thermal Free Energies -1059.086588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 -1.1853 2.1184 3.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0891 -92.6425 -91.2198 -3.2050 -6.3498 -0.6553

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