GENERAL INFO

Title: 000271055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O4S
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: -1534.30874880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 -1.9923 -0.6736 2.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6941 -166.1446 -132.4810 -16.6273 -11.2264 -0.0572

JOB |

Energies

Energy Value Units
SCF Done: -1534.30864953 Eh
Zero-point correction 0.276172 Eh
Thermal correction to Energy 0.299630 Eh
Thermal correction to Enthalpy 0.300574 Eh
Thermal correction to Gibbs Free Energy 0.220966 Eh
Sum of electronic and zero-point Energies -1534.032478 Eh
Sum of electronic and thermal Energies -1534.009020 Eh
Sum of electronic and thermal Enthalpies -1534.008076 Eh
Sum of electronic and thermal Free Energies -1534.087683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5494 1.9483 1.1265 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0173 -139.1205 -154.0260 -17.7229 -8.3688 -15.2091

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