GENERAL INFO

Title: 000250739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155583
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: -1155.99497846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4119 -0.6459 0.4449 6.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5408 -110.9392 -108.8560 14.8360 -0.6900 1.1979

JOB |

Energies

Energy Value Units
SCF Done: -1155.99495452 Eh
Zero-point correction 0.241209 Eh
Thermal correction to Energy 0.258687 Eh
Thermal correction to Enthalpy 0.259632 Eh
Thermal correction to Gibbs Free Energy 0.194909 Eh
Sum of electronic and zero-point Energies -1155.753745 Eh
Sum of electronic and thermal Energies -1155.736267 Eh
Sum of electronic and thermal Enthalpies -1155.735323 Eh
Sum of electronic and thermal Free Energies -1155.800045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2615 1.5166 0.4724 6.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1291 -117.3525 -108.8923 3.8155 -0.0843 1.3309

Report data Creative Commons License
This HTML file Creative Commons License