GENERAL INFO

Title: 000102308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.920546751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6230 -1.4823 0.0010 3.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9785 -51.5349 -72.7466 -2.7909 0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -800.920545876 Eh
Zero-point correction 0.168349 Eh
Thermal correction to Energy 0.178341 Eh
Thermal correction to Enthalpy 0.179285 Eh
Thermal correction to Gibbs Free Energy 0.133243 Eh
Sum of electronic and zero-point Energies -800.752197 Eh
Sum of electronic and thermal Energies -800.742205 Eh
Sum of electronic and thermal Enthalpies -800.741260 Eh
Sum of electronic and thermal Free Energies -800.787303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 2.2987 0.0001 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5806 -50.6718 -72.7464 -3.7350 -0.0007 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License