GENERAL INFO

Title: 000142466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -950.794621578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4594 -2.8355 0.7928 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4170 -81.9068 -85.9962 -4.3152 4.2721 -2.9285

JOB |

Energies

Energy Value Units
SCF Done: -950.794649988 Eh
Zero-point correction 0.161562 Eh
Thermal correction to Energy 0.174936 Eh
Thermal correction to Enthalpy 0.175880 Eh
Thermal correction to Gibbs Free Energy 0.119664 Eh
Sum of electronic and zero-point Energies -950.633088 Eh
Sum of electronic and thermal Energies -950.619714 Eh
Sum of electronic and thermal Enthalpies -950.618770 Eh
Sum of electronic and thermal Free Energies -950.674986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7320 1.9450 1.5423 5.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2315 -81.5044 -85.6239 -4.1353 -3.3431 3.8052

Report data Creative Commons License
This HTML file Creative Commons License