GENERAL INFO

Title: 000253963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O5S
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: -1210.59112114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3995 7.8931 1.9671 8.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8327 -94.7351 -106.4339 12.6254 7.6371 0.3733

JOB |

Energies

Energy Value Units
SCF Done: -1210.59111511 Eh
Zero-point correction 0.193553 Eh
Thermal correction to Energy 0.211247 Eh
Thermal correction to Enthalpy 0.212191 Eh
Thermal correction to Gibbs Free Energy 0.147806 Eh
Sum of electronic and zero-point Energies -1210.397562 Eh
Sum of electronic and thermal Energies -1210.379868 Eh
Sum of electronic and thermal Enthalpies -1210.378924 Eh
Sum of electronic and thermal Free Energies -1210.443309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 7.9832 -1.3408 8.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7750 -93.2245 -106.4621 -11.0310 6.3150 0.3091

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