GENERAL INFO

Title: 000268539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4S
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: -1141.40064226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3499 -4.1043 -4.0952 6.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6479 -104.7768 -97.7196 0.3753 -3.6012 -9.2516

JOB |

Energies

Energy Value Units
SCF Done: -1141.40062141 Eh
Zero-point correction 0.218138 Eh
Thermal correction to Energy 0.235152 Eh
Thermal correction to Enthalpy 0.236096 Eh
Thermal correction to Gibbs Free Energy 0.171016 Eh
Sum of electronic and zero-point Energies -1141.182484 Eh
Sum of electronic and thermal Energies -1141.165469 Eh
Sum of electronic and thermal Enthalpies -1141.164525 Eh
Sum of electronic and thermal Free Energies -1141.229605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3640 -1.9531 5.4502 6.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7162 -97.7121 -105.3710 -1.8590 -3.6580 8.3058

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