GENERAL INFO

Title: 000292697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2OS
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: -970.201602347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9751 -2.8810 1.0916 3.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8265 -96.6278 -88.8833 7.5575 0.2587 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -970.201595305 Eh
Zero-point correction 0.206886 Eh
Thermal correction to Energy 0.219067 Eh
Thermal correction to Enthalpy 0.220011 Eh
Thermal correction to Gibbs Free Energy 0.167244 Eh
Sum of electronic and zero-point Energies -969.994709 Eh
Sum of electronic and thermal Energies -969.982528 Eh
Sum of electronic and thermal Enthalpies -969.981584 Eh
Sum of electronic and thermal Free Energies -970.034351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9105 -2.5954 1.7324 3.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0636 -94.3271 -89.8708 8.8351 -1.4981 2.2125

Report data Creative Commons License
This HTML file Creative Commons License