GENERAL INFO

Title: 000236129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O4S
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: -1287.74744524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2743 -2.1627 0.3270 5.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3000 -128.7200 -113.6089 -4.2930 3.9804 -0.6686

JOB |

Energies

Energy Value Units
SCF Done: -1287.74740651 Eh
Zero-point correction 0.213840 Eh
Thermal correction to Energy 0.232189 Eh
Thermal correction to Enthalpy 0.233133 Eh
Thermal correction to Gibbs Free Energy 0.163894 Eh
Sum of electronic and zero-point Energies -1287.533567 Eh
Sum of electronic and thermal Energies -1287.515217 Eh
Sum of electronic and thermal Enthalpies -1287.514273 Eh
Sum of electronic and thermal Free Energies -1287.583512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4891 -1.4125 0.6854 5.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9646 -129.4052 -113.3835 -1.7583 2.9288 0.2189

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