GENERAL INFO

Title: 000015045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 3 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: -1293.35027690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7837 4.0828 2.2033 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3296 -128.3806 -120.3852 -19.6935 1.6507 -8.0093

JOB |

Energies

Energy Value Units
SCF Done: -1293.35028608 Eh
Zero-point correction 0.311056 Eh
Thermal correction to Energy 0.331469 Eh
Thermal correction to Enthalpy 0.332413 Eh
Thermal correction to Gibbs Free Energy 0.259206 Eh
Sum of electronic and zero-point Energies -1293.039230 Eh
Sum of electronic and thermal Energies -1293.018817 Eh
Sum of electronic and thermal Enthalpies -1293.017873 Eh
Sum of electronic and thermal Free Energies -1293.091081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8597 3.1249 -3.3893 4.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7096 -121.8487 -126.7907 19.4905 -5.9345 7.8934

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