GENERAL INFO

Title: 000253841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6OS
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: -1190.18851228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 -1.9059 0.4850 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6420 -97.6419 -114.5826 -3.4034 -4.6717 2.1029

JOB |

Energies

Energy Value Units
SCF Done: -1190.18854000 Eh
Zero-point correction 0.247418 Eh
Thermal correction to Energy 0.265412 Eh
Thermal correction to Enthalpy 0.266356 Eh
Thermal correction to Gibbs Free Energy 0.199112 Eh
Sum of electronic and zero-point Energies -1189.941122 Eh
Sum of electronic and thermal Energies -1189.923128 Eh
Sum of electronic and thermal Enthalpies -1189.922184 Eh
Sum of electronic and thermal Free Energies -1189.989428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7071 -1.9295 -0.7035 2.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5808 -97.4184 -114.7876 1.5368 -4.5848 -0.3161

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