GENERAL INFO

Title: 000097986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -844.571962314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 -0.3215 -0.8100 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3091 -84.0151 -86.9797 -1.1811 -0.3084 -2.6365

JOB |

Energies

Energy Value Units
SCF Done: -844.571844590 Eh
Zero-point correction 0.269681 Eh
Thermal correction to Energy 0.284877 Eh
Thermal correction to Enthalpy 0.285822 Eh
Thermal correction to Gibbs Free Energy 0.225675 Eh
Sum of electronic and zero-point Energies -844.302163 Eh
Sum of electronic and thermal Energies -844.286967 Eh
Sum of electronic and thermal Enthalpies -844.286023 Eh
Sum of electronic and thermal Free Energies -844.346170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7061 -0.5614 0.7876 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1264 -85.4315 -85.3466 0.5813 0.8090 2.9431

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