GENERAL INFO

Title: 000228363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS
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: -918.254875980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7614 3.8848 0.0803 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1419 -107.2487 -87.7427 -6.2252 2.5320 -1.7822

JOB |

Energies

Energy Value Units
SCF Done: -918.254816726 Eh
Zero-point correction 0.239271 Eh
Thermal correction to Energy 0.252744 Eh
Thermal correction to Enthalpy 0.253689 Eh
Thermal correction to Gibbs Free Energy 0.197637 Eh
Sum of electronic and zero-point Energies -918.015546 Eh
Sum of electronic and thermal Energies -918.002072 Eh
Sum of electronic and thermal Enthalpies -918.001128 Eh
Sum of electronic and thermal Free Energies -918.057180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 -3.8991 0.3763 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7122 -109.1640 -87.3679 4.5279 -3.2659 0.4230

Report data Creative Commons License
This HTML file Creative Commons License