GENERAL INFO

Title: 000235503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O7S
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: -1319.06122790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8131 -1.7348 -1.2364 4.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4520 -125.5663 -103.1140 -1.1352 -9.3579 -3.0211

JOB |

Energies

Energy Value Units
SCF Done: -1319.06120057 Eh
Zero-point correction 0.128106 Eh
Thermal correction to Energy 0.144149 Eh
Thermal correction to Enthalpy 0.145093 Eh
Thermal correction to Gibbs Free Energy 0.083712 Eh
Sum of electronic and zero-point Energies -1318.933094 Eh
Sum of electronic and thermal Energies -1318.917052 Eh
Sum of electronic and thermal Enthalpies -1318.916107 Eh
Sum of electronic and thermal Free Energies -1318.977488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4054 -2.4566 1.2024 4.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2204 -124.6674 -103.7764 2.0958 -9.8339 1.6542

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