GENERAL INFO

Title: 000047209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 6 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: -1384.96079556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4204 -2.0745 2.8322 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8707 -131.7885 -123.3807 18.4618 -4.5556 3.3546

JOB |

Energies

Energy Value Units
SCF Done: -1384.96077730 Eh
Zero-point correction 0.246683 Eh
Thermal correction to Energy 0.268207 Eh
Thermal correction to Enthalpy 0.269151 Eh
Thermal correction to Gibbs Free Energy 0.193075 Eh
Sum of electronic and zero-point Energies -1384.714094 Eh
Sum of electronic and thermal Energies -1384.692571 Eh
Sum of electronic and thermal Enthalpies -1384.691626 Eh
Sum of electronic and thermal Free Energies -1384.767702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5998 2.0555 -2.5457 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4874 -128.1594 -126.3231 -16.9920 7.5118 5.6787

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