GENERAL INFO

Title: 000066798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 3 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: -1067.44447691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6654 0.6688 1.4980 6.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2375 -92.3193 -104.0079 0.9409 8.9005 -1.0566

JOB |

Energies

Energy Value Units
SCF Done: -1067.44447019 Eh
Zero-point correction 0.236217 Eh
Thermal correction to Energy 0.253144 Eh
Thermal correction to Enthalpy 0.254088 Eh
Thermal correction to Gibbs Free Energy 0.191023 Eh
Sum of electronic and zero-point Energies -1067.208253 Eh
Sum of electronic and thermal Energies -1067.191326 Eh
Sum of electronic and thermal Enthalpies -1067.190382 Eh
Sum of electronic and thermal Free Energies -1067.253448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6392 -0.3572 1.7075 6.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7976 -92.1252 -104.6093 -0.2971 -8.4807 0.1999

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