GENERAL INFO

Title: 000245299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2S
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: -931.912450608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 -0.9865 -0.2543 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8663 -85.2514 -83.5870 2.3070 -0.3778 1.7446

JOB |

Energies

Energy Value Units
SCF Done: -931.912460382 Eh
Zero-point correction 0.181529 Eh
Thermal correction to Energy 0.193190 Eh
Thermal correction to Enthalpy 0.194135 Eh
Thermal correction to Gibbs Free Energy 0.142460 Eh
Sum of electronic and zero-point Energies -931.730931 Eh
Sum of electronic and thermal Energies -931.719270 Eh
Sum of electronic and thermal Enthalpies -931.718326 Eh
Sum of electronic and thermal Free Energies -931.770000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 0.8894 -0.0701 1.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4469 -84.3134 -84.6217 -2.4878 1.0604 1.7762

Report data Creative Commons License
This HTML file Creative Commons License