GENERAL INFO

Title: 000146084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -930.967975447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8365 0.6718 -0.9769 1.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7975 -74.4559 -82.3206 -8.5754 -3.9926 2.7651

JOB |

Energies

Energy Value Units
SCF Done: -930.967950837 Eh
Zero-point correction 0.176244 Eh
Thermal correction to Energy 0.188406 Eh
Thermal correction to Enthalpy 0.189350 Eh
Thermal correction to Gibbs Free Energy 0.136110 Eh
Sum of electronic and zero-point Energies -930.791707 Eh
Sum of electronic and thermal Energies -930.779545 Eh
Sum of electronic and thermal Enthalpies -930.778601 Eh
Sum of electronic and thermal Free Energies -930.831841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8725 -0.2754 1.1265 1.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8919 -72.8239 -82.9920 9.0410 -0.2306 -0.3831

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