GENERAL INFO

Title: 000149545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 O 2 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: -1499.49075351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9414 3.9710 -2.9985 6.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7722 -118.6755 -161.1721 -5.3388 17.2987 10.4314

JOB |

Energies

Energy Value Units
SCF Done: -1499.49079625 Eh
Zero-point correction 0.313224 Eh
Thermal correction to Energy 0.336367 Eh
Thermal correction to Enthalpy 0.337311 Eh
Thermal correction to Gibbs Free Energy 0.258703 Eh
Sum of electronic and zero-point Energies -1499.177573 Eh
Sum of electronic and thermal Energies -1499.154429 Eh
Sum of electronic and thermal Enthalpies -1499.153485 Eh
Sum of electronic and thermal Free Energies -1499.232093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2979 4.0828 -3.5711 6.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0488 -120.0233 -163.1346 -13.0668 15.5187 6.7156

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