GENERAL INFO

Title: 000153456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 O 5 S 1
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: -1415.68225195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2288 -2.5168 2.1698 5.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8710 -138.8020 -128.4184 13.5436 -6.2705 2.6240

JOB |

Energies

Energy Value Units
SCF Done: -1415.68219336 Eh
Zero-point correction 0.188835 Eh
Thermal correction to Energy 0.207658 Eh
Thermal correction to Enthalpy 0.208602 Eh
Thermal correction to Gibbs Free Energy 0.138814 Eh
Sum of electronic and zero-point Energies -1415.493359 Eh
Sum of electronic and thermal Energies -1415.474536 Eh
Sum of electronic and thermal Enthalpies -1415.473592 Eh
Sum of electronic and thermal Free Energies -1415.543379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3623 -3.0178 -0.8876 5.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5909 -139.2762 -128.1842 -16.2578 -2.1114 1.1507

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