GENERAL INFO

Title: 000299037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3S
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: -1104.49368042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 -0.8906 -0.7288 4.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6909 -98.4359 -104.2915 11.0335 0.1578 1.0011

JOB |

Energies

Energy Value Units
SCF Done: -1104.49367114 Eh
Zero-point correction 0.221384 Eh
Thermal correction to Energy 0.238857 Eh
Thermal correction to Enthalpy 0.239801 Eh
Thermal correction to Gibbs Free Energy 0.173683 Eh
Sum of electronic and zero-point Energies -1104.272288 Eh
Sum of electronic and thermal Energies -1104.254815 Eh
Sum of electronic and thermal Enthalpies -1104.253870 Eh
Sum of electronic and thermal Free Energies -1104.319988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2833 0.7206 -0.7776 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5408 -99.3378 -103.6460 10.9900 -4.7241 -2.3033

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