GENERAL INFO

Title: 000153523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1376.41286128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1387 -0.6718 3.7242 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1616 -145.7668 -119.2946 9.6411 -16.3577 9.7997

JOB |

Energies

Energy Value Units
SCF Done: -1376.41284768 Eh
Zero-point correction 0.161202 Eh
Thermal correction to Energy 0.178324 Eh
Thermal correction to Enthalpy 0.179269 Eh
Thermal correction to Gibbs Free Energy 0.113146 Eh
Sum of electronic and zero-point Energies -1376.251646 Eh
Sum of electronic and thermal Energies -1376.234523 Eh
Sum of electronic and thermal Enthalpies -1376.233579 Eh
Sum of electronic and thermal Free Energies -1376.299702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9099 1.2614 -3.6328 3.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5838 -145.1558 -117.2399 -9.3318 14.8100 4.5127

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