GENERAL INFO

Title: 000243474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O2S
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: -1208.85174646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8179 2.2583 -0.1044 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1967 -115.4607 -111.1365 6.4886 -0.0262 0.4385

JOB |

Energies

Energy Value Units
SCF Done: -1208.85171306 Eh
Zero-point correction 0.208844 Eh
Thermal correction to Energy 0.226080 Eh
Thermal correction to Enthalpy 0.227024 Eh
Thermal correction to Gibbs Free Energy 0.162079 Eh
Sum of electronic and zero-point Energies -1208.642869 Eh
Sum of electronic and thermal Energies -1208.625633 Eh
Sum of electronic and thermal Enthalpies -1208.624689 Eh
Sum of electronic and thermal Free Energies -1208.689634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0217 -1.9796 0.0084 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9360 -113.2852 -111.1157 7.8894 0.0677 0.0208

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