GENERAL INFO

Title: 000280179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3S
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: -989.538299602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0812 -0.3313 5.6654 6.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1054 -107.9995 -108.6870 4.9261 13.4298 5.8963

JOB |

Energies

Energy Value Units
SCF Done: -989.538288345 Eh
Zero-point correction 0.238324 Eh
Thermal correction to Energy 0.256331 Eh
Thermal correction to Enthalpy 0.257275 Eh
Thermal correction to Gibbs Free Energy 0.188667 Eh
Sum of electronic and zero-point Energies -989.299964 Eh
Sum of electronic and thermal Energies -989.281957 Eh
Sum of electronic and thermal Enthalpies -989.281013 Eh
Sum of electronic and thermal Free Energies -989.349621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4563 -2.2313 -5.0524 6.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6410 -112.0948 -105.4726 2.3415 18.5412 -4.8786

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