GENERAL INFO

Title: 000050947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1295.04092045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 0.9073 -3.5385 5.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7733 -130.1372 -124.4906 -18.3911 14.8717 -1.6109

JOB |

Energies

Energy Value Units
SCF Done: -1295.04094765 Eh
Zero-point correction 0.277732 Eh
Thermal correction to Energy 0.299188 Eh
Thermal correction to Enthalpy 0.300132 Eh
Thermal correction to Gibbs Free Energy 0.226386 Eh
Sum of electronic and zero-point Energies -1294.763216 Eh
Sum of electronic and thermal Energies -1294.741759 Eh
Sum of electronic and thermal Enthalpies -1294.740815 Eh
Sum of electronic and thermal Free Energies -1294.814562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8216 0.7595 3.6208 5.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7804 -130.1884 -126.1012 17.8419 15.5655 1.0259

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