GENERAL INFO

Title: 000233345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2S
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: -901.017118221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8648 2.2214 0.2313 2.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3950 -93.8208 -87.3047 2.9491 1.5726 -0.5875

JOB |

Energies

Energy Value Units
SCF Done: -901.017190988 Eh
Zero-point correction 0.310784 Eh
Thermal correction to Energy 0.326648 Eh
Thermal correction to Enthalpy 0.327592 Eh
Thermal correction to Gibbs Free Energy 0.265979 Eh
Sum of electronic and zero-point Energies -900.706407 Eh
Sum of electronic and thermal Energies -900.690543 Eh
Sum of electronic and thermal Enthalpies -900.689599 Eh
Sum of electronic and thermal Free Energies -900.751212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8318 2.2235 0.3162 2.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0148 -93.2631 -87.4105 2.4263 1.6537 -0.7589

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