GENERAL INFO

Title: 000052929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -1216.53854429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5913 -2.1857 -2.9176 4.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5737 -123.3789 -111.2408 -11.1851 -8.6870 1.9316

JOB |

Energies

Energy Value Units
SCF Done: -1216.53852167 Eh
Zero-point correction 0.221784 Eh
Thermal correction to Energy 0.240319 Eh
Thermal correction to Enthalpy 0.241264 Eh
Thermal correction to Gibbs Free Energy 0.174529 Eh
Sum of electronic and zero-point Energies -1216.316737 Eh
Sum of electronic and thermal Energies -1216.298202 Eh
Sum of electronic and thermal Enthalpies -1216.297258 Eh
Sum of electronic and thermal Free Energies -1216.363992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4124 -1.2397 3.5564 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1968 -121.8760 -114.1016 12.7625 -7.7610 1.4685

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