GENERAL INFO

Title: 000232722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2S
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: -1013.99529282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3812 0.8086 1.2193 1.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5858 -103.1677 -99.6838 -2.2719 -6.2685 3.5764

JOB |

Energies

Energy Value Units
SCF Done: -1013.99528010 Eh
Zero-point correction 0.307096 Eh
Thermal correction to Energy 0.323610 Eh
Thermal correction to Enthalpy 0.324555 Eh
Thermal correction to Gibbs Free Energy 0.260119 Eh
Sum of electronic and zero-point Energies -1013.688184 Eh
Sum of electronic and thermal Energies -1013.671670 Eh
Sum of electronic and thermal Enthalpies -1013.670725 Eh
Sum of electronic and thermal Free Energies -1013.735161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 0.9191 1.1447 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1586 -102.4530 -100.0910 -2.3282 -5.1891 3.9299

Report data Creative Commons License
This HTML file Creative Commons License