GENERAL INFO

Title: 000293336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6S
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: -1399.99877244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6108 1.4851 0.9470 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7091 -130.7026 -127.7253 -5.6185 -5.7031 6.6291

JOB |

Energies

Energy Value Units
SCF Done: -1399.99872809 Eh
Zero-point correction 0.216716 Eh
Thermal correction to Energy 0.235617 Eh
Thermal correction to Enthalpy 0.236561 Eh
Thermal correction to Gibbs Free Energy 0.169258 Eh
Sum of electronic and zero-point Energies -1399.782012 Eh
Sum of electronic and thermal Energies -1399.763111 Eh
Sum of electronic and thermal Enthalpies -1399.762167 Eh
Sum of electronic and thermal Free Energies -1399.829471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7096 0.8932 -1.2567 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0542 -135.5389 -123.9931 2.3663 -8.3881 -2.5913

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