GENERAL INFO

Title: 000288666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO5S
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: -1444.89833881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 5.3512 -0.8599 5.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2584 -148.3481 -125.4388 14.2949 -10.0645 3.0519

JOB |

Energies

Energy Value Units
SCF Done: -1444.89835965 Eh
Zero-point correction 0.257365 Eh
Thermal correction to Energy 0.278723 Eh
Thermal correction to Enthalpy 0.279667 Eh
Thermal correction to Gibbs Free Energy 0.204798 Eh
Sum of electronic and zero-point Energies -1444.640995 Eh
Sum of electronic and thermal Energies -1444.619637 Eh
Sum of electronic and thermal Enthalpies -1444.618693 Eh
Sum of electronic and thermal Free Energies -1444.693561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3667 0.8524 5.3485 5.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2378 -125.9638 -144.2532 10.7347 14.1128 -1.7303

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