GENERAL INFO

Title: 000191236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 9 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: -1688.87080545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1793 1.8264 -1.9165 6.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0622 -177.4827 -154.2488 -0.8199 -15.9011 -11.9153

JOB |

Energies

Energy Value Units
SCF Done: -1688.87073372 Eh
Zero-point correction 0.317255 Eh
Thermal correction to Energy 0.342675 Eh
Thermal correction to Enthalpy 0.343619 Eh
Thermal correction to Gibbs Free Energy 0.260624 Eh
Sum of electronic and zero-point Energies -1688.553478 Eh
Sum of electronic and thermal Energies -1688.528059 Eh
Sum of electronic and thermal Enthalpies -1688.527114 Eh
Sum of electronic and thermal Free Energies -1688.610109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3306 -0.8175 2.1088 6.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7467 -176.8898 -153.5651 -1.1936 15.8848 -9.9187

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