GENERAL INFO

Title: 000131576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75133
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: -917.319933092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6908 -1.6034 -1.8191 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6364 -74.9500 -90.0524 -0.7237 -0.1089 -6.7169

JOB |

Energies

Energy Value Units
SCF Done: -917.319931139 Eh
Zero-point correction 0.230547 Eh
Thermal correction to Energy 0.244689 Eh
Thermal correction to Enthalpy 0.245634 Eh
Thermal correction to Gibbs Free Energy 0.188867 Eh
Sum of electronic and zero-point Energies -917.089385 Eh
Sum of electronic and thermal Energies -917.075242 Eh
Sum of electronic and thermal Enthalpies -917.074297 Eh
Sum of electronic and thermal Free Energies -917.131064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 0.9569 2.1080 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9235 -72.9035 -91.9734 0.7737 0.2464 -2.8822

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