GENERAL INFO

Title: 000245277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S2
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: -1193.72712158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3745 1.9986 0.0806 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7698 -76.3913 -80.2429 -0.9756 0.6291 0.0626

JOB |

Energies

Energy Value Units
SCF Done: -1193.72711476 Eh
Zero-point correction 0.149811 Eh
Thermal correction to Energy 0.161460 Eh
Thermal correction to Enthalpy 0.162404 Eh
Thermal correction to Gibbs Free Energy 0.111690 Eh
Sum of electronic and zero-point Energies -1193.577304 Eh
Sum of electronic and thermal Energies -1193.565655 Eh
Sum of electronic and thermal Enthalpies -1193.564711 Eh
Sum of electronic and thermal Free Energies -1193.615425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 1.9827 0.0008 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7165 -75.6610 -80.1936 1.5724 -0.0034 -0.0037

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