GENERAL INFO

Title: 000220437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133439
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: -1123.66398442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8209 5.2813 -0.9546 6.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9193 -118.8661 -104.9066 -14.5701 9.3613 0.2746

JOB |

Energies

Energy Value Units
SCF Done: -1123.66376556 Eh
Zero-point correction 0.260997 Eh
Thermal correction to Energy 0.277244 Eh
Thermal correction to Enthalpy 0.278188 Eh
Thermal correction to Gibbs Free Energy 0.214981 Eh
Sum of electronic and zero-point Energies -1123.402769 Eh
Sum of electronic and thermal Energies -1123.386522 Eh
Sum of electronic and thermal Enthalpies -1123.385578 Eh
Sum of electronic and thermal Free Energies -1123.448785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3201 4.7536 -1.7711 6.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6430 -111.6762 -109.0462 18.2379 -3.4123 4.1462

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