GENERAL INFO

Title: 000281337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O2S2
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: -1737.90540761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4053 3.1987 -2.5653 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1596 -144.7160 -147.2491 25.6941 9.5214 12.9798

JOB |

Energies

Energy Value Units
SCF Done: -1737.90538231 Eh
Zero-point correction 0.234297 Eh
Thermal correction to Energy 0.256757 Eh
Thermal correction to Enthalpy 0.257702 Eh
Thermal correction to Gibbs Free Energy 0.177620 Eh
Sum of electronic and zero-point Energies -1737.671085 Eh
Sum of electronic and thermal Energies -1737.648625 Eh
Sum of electronic and thermal Enthalpies -1737.647681 Eh
Sum of electronic and thermal Free Energies -1737.727762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 3.3882 -1.8858 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0210 -157.0471 -141.7252 25.8827 16.1953 10.5460

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