GENERAL INFO

Title: 000153554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1261.71933142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6293 -2.4076 -1.2726 3.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7434 -115.2283 -127.3065 3.2210 -9.7838 12.3985

JOB |

Energies

Energy Value Units
SCF Done: -1261.71927562 Eh
Zero-point correction 0.349462 Eh
Thermal correction to Energy 0.371958 Eh
Thermal correction to Enthalpy 0.372902 Eh
Thermal correction to Gibbs Free Energy 0.294947 Eh
Sum of electronic and zero-point Energies -1261.369814 Eh
Sum of electronic and thermal Energies -1261.347318 Eh
Sum of electronic and thermal Enthalpies -1261.346374 Eh
Sum of electronic and thermal Free Energies -1261.424329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 2.2690 1.1350 3.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9434 -113.9117 -128.4226 -2.6197 10.3934 11.5732

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