GENERAL INFO

Title: 000212075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3OS
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: -1099.21672449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6051 2.4479 0.0391 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1850 -100.5354 -111.7787 3.8798 -0.4238 -0.2093

JOB |

Energies

Energy Value Units
SCF Done: -1099.21674437 Eh
Zero-point correction 0.187510 Eh
Thermal correction to Energy 0.201472 Eh
Thermal correction to Enthalpy 0.202416 Eh
Thermal correction to Gibbs Free Energy 0.146139 Eh
Sum of electronic and zero-point Energies -1099.029235 Eh
Sum of electronic and thermal Energies -1099.015272 Eh
Sum of electronic and thermal Enthalpies -1099.014328 Eh
Sum of electronic and thermal Free Energies -1099.070605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7146 2.2776 0.0153 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9312 -99.5864 -111.7820 4.8095 -0.0507 -0.0251

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