GENERAL INFO

Title: 000083898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -918.501233705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9418 -0.0340 1.2486 1.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7981 -85.9420 -87.2637 -7.3788 -3.5803 -4.2235

JOB |

Energies

Energy Value Units
SCF Done: -918.501283776 Eh
Zero-point correction 0.258417 Eh
Thermal correction to Energy 0.270410 Eh
Thermal correction to Enthalpy 0.271354 Eh
Thermal correction to Gibbs Free Energy 0.220728 Eh
Sum of electronic and zero-point Energies -918.242867 Eh
Sum of electronic and thermal Energies -918.230874 Eh
Sum of electronic and thermal Enthalpies -918.229929 Eh
Sum of electronic and thermal Free Energies -918.280556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 -0.0207 -1.2581 1.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1999 -85.2128 -87.1789 7.0559 4.0143 -4.0808

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