GENERAL INFO

Title: 000212358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3S
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: -1199.04810840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3146 3.3192 -0.3939 4.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4283 -104.7421 -112.1389 17.1044 -1.0056 -3.4140

JOB |

Energies

Energy Value Units
SCF Done: -1199.04812486 Eh
Zero-point correction 0.268559 Eh
Thermal correction to Energy 0.287041 Eh
Thermal correction to Enthalpy 0.287985 Eh
Thermal correction to Gibbs Free Energy 0.221191 Eh
Sum of electronic and zero-point Energies -1198.779566 Eh
Sum of electronic and thermal Energies -1198.761084 Eh
Sum of electronic and thermal Enthalpies -1198.760140 Eh
Sum of electronic and thermal Free Energies -1198.826934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0650 3.5022 -0.0729 4.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6826 -107.2070 -112.8208 -17.9083 0.7108 3.7278

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