GENERAL INFO

Title: 000099448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -936.704298164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7624 0.7638 0.0423 1.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0563 -89.0364 -94.1685 3.1099 0.0476 0.4075

JOB |

Energies

Energy Value Units
SCF Done: -936.704291717 Eh
Zero-point correction 0.269521 Eh
Thermal correction to Energy 0.285949 Eh
Thermal correction to Enthalpy 0.286893 Eh
Thermal correction to Gibbs Free Energy 0.222522 Eh
Sum of electronic and zero-point Energies -936.434771 Eh
Sum of electronic and thermal Energies -936.418343 Eh
Sum of electronic and thermal Enthalpies -936.417399 Eh
Sum of electronic and thermal Free Energies -936.481769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7746 0.7364 -0.0016 1.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7692 -88.7382 -94.1979 -2.9150 -0.0173 0.0399

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