GENERAL INFO

Title: 000242655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O2S
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: -1210.05481724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6261 -4.6204 0.3161 5.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5738 -111.3197 -113.4910 -16.6109 2.1823 -0.5142

JOB |

Energies

Energy Value Units
SCF Done: -1210.05481540 Eh
Zero-point correction 0.233861 Eh
Thermal correction to Energy 0.252042 Eh
Thermal correction to Enthalpy 0.252986 Eh
Thermal correction to Gibbs Free Energy 0.183915 Eh
Sum of electronic and zero-point Energies -1209.820954 Eh
Sum of electronic and thermal Energies -1209.802773 Eh
Sum of electronic and thermal Enthalpies -1209.801829 Eh
Sum of electronic and thermal Free Energies -1209.870900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6403 4.6197 -0.0215 5.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7375 -110.6598 -113.5311 -15.9909 -1.2606 0.5446

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