GENERAL INFO

Title: 000243978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2S
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: -939.092704240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 1.5490 1.5907 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4061 -92.4325 -96.1710 4.1050 1.9046 -4.3633

JOB |

Energies

Energy Value Units
SCF Done: -939.092594300 Eh
Zero-point correction 0.318827 Eh
Thermal correction to Energy 0.334073 Eh
Thermal correction to Enthalpy 0.335018 Eh
Thermal correction to Gibbs Free Energy 0.279404 Eh
Sum of electronic and zero-point Energies -938.773767 Eh
Sum of electronic and thermal Energies -938.758521 Eh
Sum of electronic and thermal Enthalpies -938.757577 Eh
Sum of electronic and thermal Free Energies -938.813190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8060 -1.5366 1.3590 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0819 -92.2272 -95.0632 4.0295 -1.8158 4.1984

Report data Creative Commons License
This HTML file Creative Commons License