GENERAL INFO

Title: 000227261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143356
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: -1123.90780129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2823 -0.9643 -0.3848 6.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2678 -114.1210 -102.0993 -5.3399 -7.0882 -13.5470

JOB |

Energies

Energy Value Units
SCF Done: -1123.90778691 Eh
Zero-point correction 0.263352 Eh
Thermal correction to Energy 0.281381 Eh
Thermal correction to Enthalpy 0.282326 Eh
Thermal correction to Gibbs Free Energy 0.215686 Eh
Sum of electronic and zero-point Energies -1123.644435 Eh
Sum of electronic and thermal Energies -1123.626405 Eh
Sum of electronic and thermal Enthalpies -1123.625461 Eh
Sum of electronic and thermal Free Energies -1123.692101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3397 5.4113 0.3284 6.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5938 -107.6250 -102.1418 0.2929 14.6985 -3.7457

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