GENERAL INFO

Title: 000292033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5S
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: -1216.55463463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6476 -5.1871 -2.7380 6.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3993 -103.7994 -113.0681 6.8846 -8.2743 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -1216.55466764 Eh
Zero-point correction 0.222446 Eh
Thermal correction to Energy 0.240495 Eh
Thermal correction to Enthalpy 0.241439 Eh
Thermal correction to Gibbs Free Energy 0.174364 Eh
Sum of electronic and zero-point Energies -1216.332222 Eh
Sum of electronic and thermal Energies -1216.314172 Eh
Sum of electronic and thermal Enthalpies -1216.313228 Eh
Sum of electronic and thermal Free Energies -1216.380303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9819 4.9717 -2.6711 6.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0152 -103.0557 -112.7077 9.8847 8.2575 0.5071

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