GENERAL INFO

Title: 000167682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -932.140292983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0480 -2.4186 0.8600 5.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1077 -81.8451 -83.7855 2.3455 0.2470 -0.4535

JOB |

Energies

Energy Value Units
SCF Done: -932.140263242 Eh
Zero-point correction 0.193995 Eh
Thermal correction to Energy 0.208813 Eh
Thermal correction to Enthalpy 0.209758 Eh
Thermal correction to Gibbs Free Energy 0.150151 Eh
Sum of electronic and zero-point Energies -931.946268 Eh
Sum of electronic and thermal Energies -931.931450 Eh
Sum of electronic and thermal Enthalpies -931.930506 Eh
Sum of electronic and thermal Free Energies -931.990112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9958 -2.6391 -0.3819 5.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5920 -82.7309 -83.9413 -3.1050 0.3808 0.1174

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