GENERAL INFO

Title: 000033769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1012.80357419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2756 0.6548 -1.3477 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5797 -97.9770 -107.7653 1.0473 -4.6070 -6.1584

JOB |

Energies

Energy Value Units
SCF Done: -1012.80357494 Eh
Zero-point correction 0.282574 Eh
Thermal correction to Energy 0.299583 Eh
Thermal correction to Enthalpy 0.300527 Eh
Thermal correction to Gibbs Free Energy 0.235539 Eh
Sum of electronic and zero-point Energies -1012.521001 Eh
Sum of electronic and thermal Energies -1012.503992 Eh
Sum of electronic and thermal Enthalpies -1012.503048 Eh
Sum of electronic and thermal Free Energies -1012.568036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2729 0.8209 -1.2578 2.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8155 -94.9179 -110.0717 2.7401 -2.5095 -3.0138

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