GENERAL INFO

Title: 000078441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 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: -969.062872195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3383 -6.1055 -0.4261 6.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8583 -86.2075 -82.4863 -10.4692 -0.1076 -3.8207

JOB |

Energies

Energy Value Units
SCF Done: -969.062854609 Eh
Zero-point correction 0.191265 Eh
Thermal correction to Energy 0.205770 Eh
Thermal correction to Enthalpy 0.206714 Eh
Thermal correction to Gibbs Free Energy 0.148860 Eh
Sum of electronic and zero-point Energies -968.871590 Eh
Sum of electronic and thermal Energies -968.857085 Eh
Sum of electronic and thermal Enthalpies -968.856140 Eh
Sum of electronic and thermal Free Energies -968.913995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6201 5.9574 0.0941 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6283 -85.6430 -82.0994 8.4912 -0.6235 -3.0924

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