GENERAL INFO

Title: 000222274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2S
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: -996.060570915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 -0.3358 0.2822 0.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3509 -93.7670 -97.2281 -3.0443 2.5982 -7.1593

JOB |

Energies

Energy Value Units
SCF Done: -996.060573378 Eh
Zero-point correction 0.300703 Eh
Thermal correction to Energy 0.319515 Eh
Thermal correction to Enthalpy 0.320459 Eh
Thermal correction to Gibbs Free Energy 0.250056 Eh
Sum of electronic and zero-point Energies -995.759871 Eh
Sum of electronic and thermal Energies -995.741058 Eh
Sum of electronic and thermal Enthalpies -995.740114 Eh
Sum of electronic and thermal Free Energies -995.810518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 -0.4044 0.2928 0.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1353 -97.3654 -93.6680 -0.3193 4.7196 -6.6243

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