GENERAL INFO

Title: 000240846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NS
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: -843.351593721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9449 0.4018 0.0144 1.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9585 -83.8473 -79.5382 7.1147 2.4166 -5.2095

JOB |

Energies

Energy Value Units
SCF Done: -843.351595240 Eh
Zero-point correction 0.248773 Eh
Thermal correction to Energy 0.262989 Eh
Thermal correction to Enthalpy 0.263933 Eh
Thermal correction to Gibbs Free Energy 0.206509 Eh
Sum of electronic and zero-point Energies -843.102822 Eh
Sum of electronic and thermal Energies -843.088606 Eh
Sum of electronic and thermal Enthalpies -843.087662 Eh
Sum of electronic and thermal Free Energies -843.145086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9266 -0.4208 -0.1351 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8287 -83.2145 -81.0660 -6.2701 -3.1272 -6.2223

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