GENERAL INFO

Title: 000208089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 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: -917.294348161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 3.8674 -0.9725 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8005 -90.4856 -87.1524 1.4344 3.1675 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -917.294317859 Eh
Zero-point correction 0.228528 Eh
Thermal correction to Energy 0.242318 Eh
Thermal correction to Enthalpy 0.243262 Eh
Thermal correction to Gibbs Free Energy 0.187679 Eh
Sum of electronic and zero-point Energies -917.065790 Eh
Sum of electronic and thermal Energies -917.052000 Eh
Sum of electronic and thermal Enthalpies -917.051056 Eh
Sum of electronic and thermal Free Energies -917.106639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3685 -3.7522 -1.4190 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1477 -91.4056 -87.5667 0.7830 -2.7650 -0.2762

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