GENERAL INFO

Title: 000081565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 4 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: -1181.83457862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0010 2.2083 4.2104 9.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9313 -106.4014 -112.2796 -1.2809 3.6871 -3.2113

JOB |

Energies

Energy Value Units
SCF Done: -1181.83463615 Eh
Zero-point correction 0.269528 Eh
Thermal correction to Energy 0.287937 Eh
Thermal correction to Enthalpy 0.288881 Eh
Thermal correction to Gibbs Free Energy 0.221186 Eh
Sum of electronic and zero-point Energies -1181.565109 Eh
Sum of electronic and thermal Energies -1181.546699 Eh
Sum of electronic and thermal Enthalpies -1181.545755 Eh
Sum of electronic and thermal Free Energies -1181.613450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0365 1.0929 -4.5653 9.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5685 -105.5555 -113.9292 2.5311 3.4113 1.8061

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