GENERAL INFO

Title: 000108565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85896
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: -932.181033634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 0.6809 2.1056 3.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7742 -90.7992 -71.5400 1.3587 0.0185 8.4321

JOB |

Energies

Energy Value Units
SCF Done: -932.181021124 Eh
Zero-point correction 0.197163 Eh
Thermal correction to Energy 0.211281 Eh
Thermal correction to Enthalpy 0.212225 Eh
Thermal correction to Gibbs Free Energy 0.153474 Eh
Sum of electronic and zero-point Energies -931.983858 Eh
Sum of electronic and thermal Energies -931.969741 Eh
Sum of electronic and thermal Enthalpies -931.968796 Eh
Sum of electronic and thermal Free Energies -932.027547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4084 1.8614 -0.9595 3.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6916 -74.3619 -88.5108 -2.1712 -1.1928 -10.1403

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