GENERAL INFO

Title: 000191447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1 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: -1049.89461874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -1.1664 1.4701 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0558 -105.6323 -105.4871 -12.7100 3.1838 -1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1049.89464185 Eh
Zero-point correction 0.280170 Eh
Thermal correction to Energy 0.297879 Eh
Thermal correction to Enthalpy 0.298824 Eh
Thermal correction to Gibbs Free Energy 0.231409 Eh
Sum of electronic and zero-point Energies -1049.614472 Eh
Sum of electronic and thermal Energies -1049.596763 Eh
Sum of electronic and thermal Enthalpies -1049.595818 Eh
Sum of electronic and thermal Free Energies -1049.663233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 1.5737 -1.0325 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0544 -105.1315 -105.9776 13.2950 0.4165 -1.2760

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