GENERAL INFO

Title: 000154710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 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: -1439.78110159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9234 -3.9275 -3.3724 6.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2783 -154.4095 -128.8964 37.6338 8.2398 -6.8026

JOB |

Energies

Energy Value Units
SCF Done: -1439.78111571 Eh
Zero-point correction 0.236247 Eh
Thermal correction to Energy 0.255945 Eh
Thermal correction to Enthalpy 0.256889 Eh
Thermal correction to Gibbs Free Energy 0.185711 Eh
Sum of electronic and zero-point Energies -1439.544869 Eh
Sum of electronic and thermal Energies -1439.525171 Eh
Sum of electronic and thermal Enthalpies -1439.524227 Eh
Sum of electronic and thermal Free Energies -1439.595404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2194 3.9470 2.9684 6.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6945 -150.5645 -132.0201 -37.2020 -10.9703 -11.6363

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