GENERAL INFO

Title: 000297594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O3S
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: -1379.72319701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1238 -0.3302 0.3681 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3055 -118.5636 -128.7624 3.8969 -2.7434 5.4980

JOB |

Energies

Energy Value Units
SCF Done: -1379.72319703 Eh
Zero-point correction 0.284370 Eh
Thermal correction to Energy 0.305093 Eh
Thermal correction to Enthalpy 0.306038 Eh
Thermal correction to Gibbs Free Energy 0.233449 Eh
Sum of electronic and zero-point Energies -1379.438827 Eh
Sum of electronic and thermal Energies -1379.418104 Eh
Sum of electronic and thermal Enthalpies -1379.417159 Eh
Sum of electronic and thermal Free Energies -1379.489748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1252 -0.3437 0.3434 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2438 -118.7782 -128.5811 3.8469 -2.2067 5.7383

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