GENERAL INFO

Title: 000112109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 5 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: -1367.48081049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0078 -2.1279 2.3965 8.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8967 -121.7017 -137.7105 0.8502 -1.5995 -0.0933

JOB |

Energies

Energy Value Units
SCF Done: -1367.48083850 Eh
Zero-point correction 0.222038 Eh
Thermal correction to Energy 0.241713 Eh
Thermal correction to Enthalpy 0.242658 Eh
Thermal correction to Gibbs Free Energy 0.171527 Eh
Sum of electronic and zero-point Energies -1367.258801 Eh
Sum of electronic and thermal Energies -1367.239125 Eh
Sum of electronic and thermal Enthalpies -1367.238181 Eh
Sum of electronic and thermal Free Energies -1367.309312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1378 -2.5383 1.3181 8.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5967 -124.3853 -134.2197 4.7032 -1.0622 6.1391

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