GENERAL INFO

Title: 000270385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173053
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: -1497.25735015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2729 4.0051 -0.7587 5.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5439 -123.6459 -110.6285 -9.8860 1.6115 5.2237

JOB |

Energies

Energy Value Units
SCF Done: -1497.25729852 Eh
Zero-point correction 0.200478 Eh
Thermal correction to Energy 0.217480 Eh
Thermal correction to Enthalpy 0.218424 Eh
Thermal correction to Gibbs Free Energy 0.152245 Eh
Sum of electronic and zero-point Energies -1497.056821 Eh
Sum of electronic and thermal Energies -1497.039818 Eh
Sum of electronic and thermal Enthalpies -1497.038874 Eh
Sum of electronic and thermal Free Energies -1497.105053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5364 0.0306 -3.7802 5.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5328 -109.3042 -126.4121 -0.8815 -6.3765 2.7772

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