GENERAL INFO

Title: 000125340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -931.229228017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8874 1.2926 -1.3987 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4149 -92.1727 -80.1377 -4.8790 -6.3041 1.2507

JOB |

Energies

Energy Value Units
SCF Done: -931.229222518 Eh
Zero-point correction 0.191180 Eh
Thermal correction to Energy 0.204476 Eh
Thermal correction to Enthalpy 0.205420 Eh
Thermal correction to Gibbs Free Energy 0.149388 Eh
Sum of electronic and zero-point Energies -931.038042 Eh
Sum of electronic and thermal Energies -931.024747 Eh
Sum of electronic and thermal Enthalpies -931.023802 Eh
Sum of electronic and thermal Free Energies -931.079835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9219 1.0815 1.5026 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8198 -91.2944 -80.6289 5.5970 -5.5903 -2.3367

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