GENERAL INFO

Title: 000171336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3 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: -1044.32292403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7991 3.0503 -1.7765 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7061 -88.0409 -90.0183 5.2827 4.0002 -0.6975

JOB |

Energies

Energy Value Units
SCF Done: -1044.32292484 Eh
Zero-point correction 0.197360 Eh
Thermal correction to Energy 0.212924 Eh
Thermal correction to Enthalpy 0.213868 Eh
Thermal correction to Gibbs Free Energy 0.151277 Eh
Sum of electronic and zero-point Energies -1044.125565 Eh
Sum of electronic and thermal Energies -1044.110001 Eh
Sum of electronic and thermal Enthalpies -1044.109057 Eh
Sum of electronic and thermal Free Energies -1044.171648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8995 -2.8720 -2.0098 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3973 -88.4110 -90.0298 6.7780 -3.1076 0.4600

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