GENERAL INFO

Title: 000246777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2S2
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: -1497.39796473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3930 2.2925 -0.0064 4.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2864 -131.7576 -112.9036 0.1805 0.1171 -0.1314

JOB |

Energies

Energy Value Units
SCF Done: -1497.39796437 Eh
Zero-point correction 0.198120 Eh
Thermal correction to Energy 0.216928 Eh
Thermal correction to Enthalpy 0.217872 Eh
Thermal correction to Gibbs Free Energy 0.148308 Eh
Sum of electronic and zero-point Energies -1497.199844 Eh
Sum of electronic and thermal Energies -1497.181037 Eh
Sum of electronic and thermal Enthalpies -1497.180092 Eh
Sum of electronic and thermal Free Energies -1497.249656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3936 -2.2916 0.0002 4.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0009 -131.8940 -112.9030 0.1426 -0.0007 -0.0053

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