GENERAL INFO

Title: 000144360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -805.321207620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8123 -3.9743 1.6176 4.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2502 -81.6437 -76.8144 -11.4555 4.9083 1.5940

JOB |

Energies

Energy Value Units
SCF Done: -805.321242748 Eh
Zero-point correction 0.242230 Eh
Thermal correction to Energy 0.255960 Eh
Thermal correction to Enthalpy 0.256904 Eh
Thermal correction to Gibbs Free Energy 0.199210 Eh
Sum of electronic and zero-point Energies -805.079013 Eh
Sum of electronic and thermal Energies -805.065283 Eh
Sum of electronic and thermal Enthalpies -805.064338 Eh
Sum of electronic and thermal Free Energies -805.122033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1547 -4.1104 0.3953 4.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6479 -78.1210 -76.1566 -10.8930 1.0039 -0.9381

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