GENERAL INFO

Title: 000260532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3OS2
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: -1383.03127823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1381 1.2520 0.2892 4.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0221 -96.8847 -101.5284 -3.3097 -2.7519 -1.1792

JOB |

Energies

Energy Value Units
SCF Done: -1383.03120273 Eh
Zero-point correction 0.171351 Eh
Thermal correction to Energy 0.185004 Eh
Thermal correction to Enthalpy 0.185948 Eh
Thermal correction to Gibbs Free Energy 0.129427 Eh
Sum of electronic and zero-point Energies -1382.859852 Eh
Sum of electronic and thermal Energies -1382.846199 Eh
Sum of electronic and thermal Enthalpies -1382.845255 Eh
Sum of electronic and thermal Free Energies -1382.901776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0969 0.7598 1.1873 4.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2455 -96.5900 -101.9532 -0.0140 -3.9726 1.8168

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