GENERAL INFO

Title: 000299235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3OS2
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: -1346.16420959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0317 -0.0988 3.2368 5.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3417 -84.0175 -102.4227 -3.6069 -6.9650 0.3337

JOB |

Energies

Energy Value Units
SCF Done: -1346.16416297 Eh
Zero-point correction 0.185142 Eh
Thermal correction to Energy 0.200867 Eh
Thermal correction to Enthalpy 0.201812 Eh
Thermal correction to Gibbs Free Energy 0.138568 Eh
Sum of electronic and zero-point Energies -1345.979021 Eh
Sum of electronic and thermal Energies -1345.963296 Eh
Sum of electronic and thermal Enthalpies -1345.962351 Eh
Sum of electronic and thermal Free Energies -1346.025595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8918 0.6799 -3.3771 5.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1666 -84.4262 -100.0233 1.2835 8.5502 2.6985

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