GENERAL INFO

Title: 000190681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1479.21501653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8458 -2.1333 6.3019 6.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4483 -123.1735 -146.6697 -0.1531 17.2197 -2.5612

JOB |

Energies

Energy Value Units
SCF Done: -1479.21492596 Eh
Zero-point correction 0.266192 Eh
Thermal correction to Energy 0.286769 Eh
Thermal correction to Enthalpy 0.287713 Eh
Thermal correction to Gibbs Free Energy 0.213194 Eh
Sum of electronic and zero-point Energies -1478.948734 Eh
Sum of electronic and thermal Energies -1478.928157 Eh
Sum of electronic and thermal Enthalpies -1478.927213 Eh
Sum of electronic and thermal Free Energies -1479.001731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6651 3.2001 -6.0808 6.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5726 -126.3539 -151.0974 2.7982 -12.2438 8.2478

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