GENERAL INFO

Title: 000206253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S
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: -1123.67703095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 -3.7508 -2.6916 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0264 -118.3775 -112.3242 -12.0227 -1.2434 -3.6862

JOB |

Energies

Energy Value Units
SCF Done: -1123.67703994 Eh
Zero-point correction 0.261150 Eh
Thermal correction to Energy 0.278439 Eh
Thermal correction to Enthalpy 0.279384 Eh
Thermal correction to Gibbs Free Energy 0.216067 Eh
Sum of electronic and zero-point Energies -1123.415890 Eh
Sum of electronic and thermal Energies -1123.398600 Eh
Sum of electronic and thermal Enthalpies -1123.397656 Eh
Sum of electronic and thermal Free Energies -1123.460973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7044 -3.7778 -2.5657 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2561 -114.1491 -111.7535 -14.8547 -1.9393 -2.2578

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