GENERAL INFO

Title: 000264815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167105
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: -995.889578787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8846 -0.0490 5.4278 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4495 -100.3193 -94.7507 0.3055 -17.1732 -0.2668

JOB |

Energies

Energy Value Units
SCF Done: -995.889577424 Eh
Zero-point correction 0.300423 Eh
Thermal correction to Energy 0.316542 Eh
Thermal correction to Enthalpy 0.317486 Eh
Thermal correction to Gibbs Free Energy 0.256010 Eh
Sum of electronic and zero-point Energies -995.589154 Eh
Sum of electronic and thermal Energies -995.573035 Eh
Sum of electronic and thermal Enthalpies -995.572091 Eh
Sum of electronic and thermal Free Energies -995.633567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 -0.0548 5.4288 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9866 -100.3247 -94.8625 0.2848 -15.8401 -0.1043

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