GENERAL INFO

Title: 000251409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2S
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: -1155.96290551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4882 3.8059 0.0851 4.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7375 -112.6064 -108.0292 -2.9749 -1.8771 -1.5246

JOB |

Energies

Energy Value Units
SCF Done: -1155.96292886 Eh
Zero-point correction 0.240959 Eh
Thermal correction to Energy 0.258051 Eh
Thermal correction to Enthalpy 0.258995 Eh
Thermal correction to Gibbs Free Energy 0.195234 Eh
Sum of electronic and zero-point Energies -1155.721969 Eh
Sum of electronic and thermal Energies -1155.704878 Eh
Sum of electronic and thermal Enthalpies -1155.703933 Eh
Sum of electronic and thermal Free Energies -1155.767695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3366 3.9018 -0.0099 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3446 -111.7813 -107.9454 3.1109 -2.0175 1.0752

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