GENERAL INFO

Title: 000203302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1090.11972590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0753 -1.0104 0.2797 2.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0553 -115.5708 -115.8159 -0.5209 0.3497 3.3965

JOB |

Energies

Energy Value Units
SCF Done: -1090.11968682 Eh
Zero-point correction 0.314892 Eh
Thermal correction to Energy 0.333898 Eh
Thermal correction to Enthalpy 0.334842 Eh
Thermal correction to Gibbs Free Energy 0.267301 Eh
Sum of electronic and zero-point Energies -1089.804795 Eh
Sum of electronic and thermal Energies -1089.785789 Eh
Sum of electronic and thermal Enthalpies -1089.784845 Eh
Sum of electronic and thermal Free Energies -1089.852386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0930 0.8787 0.5011 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0774 -113.9055 -117.3112 -0.6899 -0.4733 -2.9703

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