GENERAL INFO

Title: 000004280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -1330.93010129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0559 -0.9925 -6.7169 8.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3301 -113.0939 -125.9678 20.0020 6.2269 2.7662

JOB |

Energies

Energy Value Units
SCF Done: -1330.93008475 Eh
Zero-point correction 0.255002 Eh
Thermal correction to Energy 0.275231 Eh
Thermal correction to Enthalpy 0.276175 Eh
Thermal correction to Gibbs Free Energy 0.204176 Eh
Sum of electronic and zero-point Energies -1330.675082 Eh
Sum of electronic and thermal Energies -1330.654854 Eh
Sum of electronic and thermal Enthalpies -1330.653910 Eh
Sum of electronic and thermal Free Energies -1330.725909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0058 1.2349 -6.7145 8.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6900 -114.1363 -125.9106 20.2744 -4.8628 -2.2074

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