GENERAL INFO

Title: 000126394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 7 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: -1403.68693373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3216 6.4927 -3.4434 8.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4052 -128.0789 -119.6112 11.5720 21.1982 -8.2143

JOB |

Energies

Energy Value Units
SCF Done: -1403.68689099 Eh
Zero-point correction 0.210595 Eh
Thermal correction to Energy 0.231856 Eh
Thermal correction to Enthalpy 0.232800 Eh
Thermal correction to Gibbs Free Energy 0.154852 Eh
Sum of electronic and zero-point Energies -1403.476296 Eh
Sum of electronic and thermal Energies -1403.455035 Eh
Sum of electronic and thermal Enthalpies -1403.454091 Eh
Sum of electronic and thermal Free Energies -1403.532039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9608 -6.1521 3.3931 8.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5431 -123.3562 -119.1115 -6.0698 -22.2164 -5.7304

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