GENERAL INFO

Title: 000209208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1052.47117171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 0.7555 2.2607 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9682 -101.9576 -96.3897 5.6803 3.9331 -6.8950

JOB |

Energies

Energy Value Units
SCF Done: -1052.47112084 Eh
Zero-point correction 0.324774 Eh
Thermal correction to Energy 0.343189 Eh
Thermal correction to Enthalpy 0.344133 Eh
Thermal correction to Gibbs Free Energy 0.277960 Eh
Sum of electronic and zero-point Energies -1052.146347 Eh
Sum of electronic and thermal Energies -1052.127932 Eh
Sum of electronic and thermal Enthalpies -1052.126988 Eh
Sum of electronic and thermal Free Energies -1052.193161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7605 -2.0840 1.3139 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7758 -91.2873 -107.0543 -1.2485 5.9721 0.3428

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