GENERAL INFO

Title: 000111855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 4 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1457.11994804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1548 -1.9885 -1.6343 11.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2918 -135.1695 -120.0906 19.4017 14.0865 -19.2992

JOB |

Energies

Energy Value Units
SCF Done: -1457.11998686 Eh
Zero-point correction 0.240022 Eh
Thermal correction to Energy 0.261382 Eh
Thermal correction to Enthalpy 0.262326 Eh
Thermal correction to Gibbs Free Energy 0.187100 Eh
Sum of electronic and zero-point Energies -1456.879965 Eh
Sum of electronic and thermal Energies -1456.858605 Eh
Sum of electronic and thermal Enthalpies -1456.857661 Eh
Sum of electronic and thermal Free Energies -1456.932887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7859 0.5511 -3.3221 14.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7745 -105.9506 -147.1793 -8.9239 18.8157 3.9997

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