GENERAL INFO

Title: 000050950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 5 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: -1334.29157358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3580 -2.5156 3.2197 5.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0984 -127.6333 -131.3265 16.0887 -16.5909 -5.0887

JOB |

Energies

Energy Value Units
SCF Done: -1334.29154225 Eh
Zero-point correction 0.305298 Eh
Thermal correction to Energy 0.328083 Eh
Thermal correction to Enthalpy 0.329028 Eh
Thermal correction to Gibbs Free Energy 0.252114 Eh
Sum of electronic and zero-point Energies -1333.986244 Eh
Sum of electronic and thermal Energies -1333.963459 Eh
Sum of electronic and thermal Enthalpies -1333.962515 Eh
Sum of electronic and thermal Free Energies -1334.039428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1790 2.4959 3.4630 5.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8759 -127.5107 -133.4523 16.1026 15.0719 4.0734

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