GENERAL INFO

Title: 000270403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2OS
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: -969.011587726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4650 -1.8809 1.0920 3.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1833 -90.9318 -93.4379 -9.6094 3.5993 0.4643

JOB |

Energies

Energy Value Units
SCF Done: -969.011579694 Eh
Zero-point correction 0.181729 Eh
Thermal correction to Energy 0.194557 Eh
Thermal correction to Enthalpy 0.195501 Eh
Thermal correction to Gibbs Free Energy 0.139625 Eh
Sum of electronic and zero-point Energies -968.829851 Eh
Sum of electronic and thermal Energies -968.817023 Eh
Sum of electronic and thermal Enthalpies -968.816078 Eh
Sum of electronic and thermal Free Energies -968.871955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5964 2.0153 -0.0510 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3652 -89.6345 -92.6196 10.9095 -0.2344 0.7034

Report data Creative Commons License
This HTML file Creative Commons License