GENERAL INFO

Title: 000274241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3S
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: -1218.46791056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8321 3.7561 -3.6688 6.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1482 -137.7307 -119.5625 11.9717 8.0630 -10.0270

JOB |

Energies

Energy Value Units
SCF Done: -1218.46790957 Eh
Zero-point correction 0.235977 Eh
Thermal correction to Energy 0.253965 Eh
Thermal correction to Enthalpy 0.254910 Eh
Thermal correction to Gibbs Free Energy 0.186819 Eh
Sum of electronic and zero-point Energies -1218.231933 Eh
Sum of electronic and thermal Energies -1218.213944 Eh
Sum of electronic and thermal Enthalpies -1218.213000 Eh
Sum of electronic and thermal Free Energies -1218.281091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1889 -4.4870 -2.1375 6.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3194 -131.8345 -117.5897 14.9972 -12.6065 9.3605

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