GENERAL INFO

Title: 000207807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -899.869646651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 -5.1259 -2.2657 5.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9290 -88.3972 -92.0242 -0.0075 -0.0313 -2.6000

JOB |

Energies

Energy Value Units
SCF Done: -899.869655758 Eh
Zero-point correction 0.290749 Eh
Thermal correction to Energy 0.306053 Eh
Thermal correction to Enthalpy 0.306997 Eh
Thermal correction to Gibbs Free Energy 0.246761 Eh
Sum of electronic and zero-point Energies -899.578907 Eh
Sum of electronic and thermal Energies -899.563603 Eh
Sum of electronic and thermal Enthalpies -899.562659 Eh
Sum of electronic and thermal Free Energies -899.622895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 5.2480 1.9678 5.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9297 -87.2912 -91.6393 0.0059 0.0011 -2.4262

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