GENERAL INFO

Title: 000246367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151722
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: -1383.03427582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 -0.3109 -0.9198 0.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6733 -94.2809 -104.2043 -1.0301 3.5038 4.0534

JOB |

Energies

Energy Value Units
SCF Done: -1383.03428789 Eh
Zero-point correction 0.170612 Eh
Thermal correction to Energy 0.185445 Eh
Thermal correction to Enthalpy 0.186389 Eh
Thermal correction to Gibbs Free Energy 0.125933 Eh
Sum of electronic and zero-point Energies -1382.863675 Eh
Sum of electronic and thermal Energies -1382.848843 Eh
Sum of electronic and thermal Enthalpies -1382.847899 Eh
Sum of electronic and thermal Free Energies -1382.908355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 -0.4281 -0.8712 0.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4226 -93.5852 -105.3886 -0.0763 2.3149 2.7447

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