GENERAL INFO

Title: 000147653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1331.78068021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2784 4.0574 -4.0260 6.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1203 -140.7383 -133.2137 -10.6221 -0.5583 2.4372

JOB |

Energies

Energy Value Units
SCF Done: -1331.78067260 Eh
Zero-point correction 0.248874 Eh
Thermal correction to Energy 0.268367 Eh
Thermal correction to Enthalpy 0.269312 Eh
Thermal correction to Gibbs Free Energy 0.195466 Eh
Sum of electronic and zero-point Energies -1331.531799 Eh
Sum of electronic and thermal Energies -1331.512305 Eh
Sum of electronic and thermal Enthalpies -1331.511361 Eh
Sum of electronic and thermal Free Energies -1331.585206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3529 -4.6107 -3.3274 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9906 -140.7531 -132.1566 -9.3285 2.1035 -0.4295

Report data Creative Commons License
This HTML file Creative Commons License