GENERAL INFO

Title: 000190262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 4 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: -1292.49520062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9186 2.5239 -2.3977 5.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8041 -119.4140 -132.3743 -23.0954 -9.4096 -10.7157

JOB |

Energies

Energy Value Units
SCF Done: -1292.49519358 Eh
Zero-point correction 0.221392 Eh
Thermal correction to Energy 0.239155 Eh
Thermal correction to Enthalpy 0.240099 Eh
Thermal correction to Gibbs Free Energy 0.170128 Eh
Sum of electronic and zero-point Energies -1292.273802 Eh
Sum of electronic and thermal Energies -1292.256039 Eh
Sum of electronic and thermal Enthalpies -1292.255095 Eh
Sum of electronic and thermal Free Energies -1292.325065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8541 0.8278 3.4536 5.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2431 -132.0242 -119.2824 25.4922 3.8939 9.6470

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