GENERAL INFO

Title: 000050949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32612
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: -1295.04246002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6363 -0.7856 3.7587 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3371 -129.0742 -125.2884 17.7248 -13.7990 -1.1784

JOB |

Energies

Energy Value Units
SCF Done: -1295.04245485 Eh
Zero-point correction 0.277044 Eh
Thermal correction to Energy 0.298546 Eh
Thermal correction to Enthalpy 0.299490 Eh
Thermal correction to Gibbs Free Energy 0.225869 Eh
Sum of electronic and zero-point Energies -1294.765411 Eh
Sum of electronic and thermal Energies -1294.743909 Eh
Sum of electronic and thermal Enthalpies -1294.742965 Eh
Sum of electronic and thermal Free Energies -1294.816586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5897 0.6526 3.8283 5.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3291 -129.2652 -126.8365 16.9773 14.4240 0.7101

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