GENERAL INFO

Title: 000299317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2S
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: -1100.58595615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4102 0.6874 0.2682 2.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2657 -99.2339 -100.4978 2.1199 -1.7286 -5.1385

JOB |

Energies

Energy Value Units
SCF Done: -1100.58596079 Eh
Zero-point correction 0.222573 Eh
Thermal correction to Energy 0.237870 Eh
Thermal correction to Enthalpy 0.238814 Eh
Thermal correction to Gibbs Free Energy 0.178211 Eh
Sum of electronic and zero-point Energies -1100.363387 Eh
Sum of electronic and thermal Energies -1100.348091 Eh
Sum of electronic and thermal Enthalpies -1100.347147 Eh
Sum of electronic and thermal Free Energies -1100.407750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4347 -0.4346 0.4849 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1901 -95.7471 -103.3822 2.0644 -0.0695 -3.7898

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