GENERAL INFO

Title: 000191619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -1220.56717492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3421 -0.8216 -0.1617 0.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7747 -121.2939 -129.9243 -3.6023 -3.3751 -4.4427

JOB |

Energies

Energy Value Units
SCF Done: -1220.56720675 Eh
Zero-point correction 0.337220 Eh
Thermal correction to Energy 0.358379 Eh
Thermal correction to Enthalpy 0.359323 Eh
Thermal correction to Gibbs Free Energy 0.285662 Eh
Sum of electronic and zero-point Energies -1220.229986 Eh
Sum of electronic and thermal Energies -1220.208828 Eh
Sum of electronic and thermal Enthalpies -1220.207884 Eh
Sum of electronic and thermal Free Energies -1220.281545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3155 -0.8329 -0.1580 0.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7898 -121.3572 -129.6826 -2.3388 -4.8802 -4.3681

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