GENERAL INFO

Title: 000290215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3S
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: -1066.45454136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5041 4.0323 0.4315 4.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6334 -80.8105 -96.2719 12.6767 2.4154 2.9169

JOB |

Energies

Energy Value Units
SCF Done: -1066.45453972 Eh
Zero-point correction 0.215261 Eh
Thermal correction to Energy 0.230838 Eh
Thermal correction to Enthalpy 0.231782 Eh
Thermal correction to Gibbs Free Energy 0.171759 Eh
Sum of electronic and zero-point Energies -1066.239278 Eh
Sum of electronic and thermal Energies -1066.223702 Eh
Sum of electronic and thermal Enthalpies -1066.222758 Eh
Sum of electronic and thermal Free Energies -1066.282780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6673 -3.0921 -0.1580 4.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5638 -76.7945 -96.8096 7.4593 -1.1582 1.8247

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