GENERAL INFO

Title: 000177871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1310.06849693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7624 1.0094 -0.1631 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5664 -104.5378 -117.1978 14.4520 -1.2827 3.4347

JOB |

Energies

Energy Value Units
SCF Done: -1310.06854462 Eh
Zero-point correction 0.246047 Eh
Thermal correction to Energy 0.266273 Eh
Thermal correction to Enthalpy 0.267217 Eh
Thermal correction to Gibbs Free Energy 0.195122 Eh
Sum of electronic and zero-point Energies -1309.822498 Eh
Sum of electronic and thermal Energies -1309.802272 Eh
Sum of electronic and thermal Enthalpies -1309.801328 Eh
Sum of electronic and thermal Free Energies -1309.873423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 -0.9694 0.2035 2.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7437 -106.1241 -114.7982 13.8685 -2.3831 -5.7035

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