GENERAL INFO

Title: 000105422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1477.80951033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3149 -4.2379 -1.9438 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2149 -182.4522 -134.7990 2.9612 3.7969 -10.3164

JOB |

Energies

Energy Value Units
SCF Done: -1477.80951653 Eh
Zero-point correction 0.236822 Eh
Thermal correction to Energy 0.258303 Eh
Thermal correction to Enthalpy 0.259247 Eh
Thermal correction to Gibbs Free Energy 0.186401 Eh
Sum of electronic and zero-point Energies -1477.572695 Eh
Sum of electronic and thermal Energies -1477.551213 Eh
Sum of electronic and thermal Enthalpies -1477.550269 Eh
Sum of electronic and thermal Free Energies -1477.623116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8876 1.6362 -0.7256 5.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2287 -137.2275 -144.1919 -0.1867 16.6403 -5.7871

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