GENERAL INFO

Title: 000283773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178033
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: -1216.55002121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4455 -5.2670 -3.2395 7.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3750 -116.9909 -106.4738 -1.5542 -7.4264 1.2219

JOB |

Energies

Energy Value Units
SCF Done: -1216.54993252 Eh
Zero-point correction 0.222120 Eh
Thermal correction to Energy 0.240432 Eh
Thermal correction to Enthalpy 0.241376 Eh
Thermal correction to Gibbs Free Energy 0.171975 Eh
Sum of electronic and zero-point Energies -1216.327812 Eh
Sum of electronic and thermal Energies -1216.309501 Eh
Sum of electronic and thermal Enthalpies -1216.308556 Eh
Sum of electronic and thermal Free Energies -1216.377957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4627 -5.7968 2.1169 7.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1940 -109.1393 -112.6812 -5.6878 -5.3733 6.6907

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