GENERAL INFO

Title: 000219344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2S2
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: -1380.67858919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4735 3.7610 -1.5543 4.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3328 -87.8790 -101.1766 -19.2559 -18.9984 -1.6965

JOB |

Energies

Energy Value Units
SCF Done: -1380.67858151 Eh
Zero-point correction 0.136674 Eh
Thermal correction to Energy 0.151941 Eh
Thermal correction to Enthalpy 0.152885 Eh
Thermal correction to Gibbs Free Energy 0.092431 Eh
Sum of electronic and zero-point Energies -1380.541908 Eh
Sum of electronic and thermal Energies -1380.526641 Eh
Sum of electronic and thermal Enthalpies -1380.525696 Eh
Sum of electronic and thermal Free Energies -1380.586151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4637 3.9293 1.0817 4.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3705 -87.3621 -104.2695 16.7135 -21.9647 1.2849

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