GENERAL INFO

Title: 000285710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4S
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: -1293.64580579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 6.3552 -1.5944 6.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1097 -127.9089 -121.3070 18.1266 6.7812 -0.4405

JOB |

Energies

Energy Value Units
SCF Done: -1293.64579466 Eh
Zero-point correction 0.240950 Eh
Thermal correction to Energy 0.259624 Eh
Thermal correction to Enthalpy 0.260568 Eh
Thermal correction to Gibbs Free Energy 0.191332 Eh
Sum of electronic and zero-point Energies -1293.404845 Eh
Sum of electronic and thermal Energies -1293.386171 Eh
Sum of electronic and thermal Enthalpies -1293.385226 Eh
Sum of electronic and thermal Free Energies -1293.454462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8860 6.4641 1.5373 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8225 -129.6445 -121.4700 -16.7625 6.8577 1.5059

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