GENERAL INFO

Title: 000073479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 5 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: -1232.72375440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 0.8925 3.9797 4.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4678 -88.3921 -101.0819 2.0640 0.2131 10.4564

JOB |

Energies

Energy Value Units
SCF Done: -1232.72375657 Eh
Zero-point correction 0.213328 Eh
Thermal correction to Energy 0.230917 Eh
Thermal correction to Enthalpy 0.231862 Eh
Thermal correction to Gibbs Free Energy 0.165480 Eh
Sum of electronic and zero-point Energies -1232.510429 Eh
Sum of electronic and thermal Energies -1232.492839 Eh
Sum of electronic and thermal Enthalpies -1232.491895 Eh
Sum of electronic and thermal Free Energies -1232.558277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 0.4390 4.0176 4.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9203 -91.4106 -98.7893 -8.3831 -3.7750 11.1190

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