GENERAL INFO

Title: 000128559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1384.22298865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8738 -1.3781 -0.1058 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9124 -141.6333 -140.1220 11.1569 -3.7194 -6.7514

JOB |

Energies

Energy Value Units
SCF Done: -1384.22299872 Eh
Zero-point correction 0.272285 Eh
Thermal correction to Energy 0.293282 Eh
Thermal correction to Enthalpy 0.294226 Eh
Thermal correction to Gibbs Free Energy 0.220101 Eh
Sum of electronic and zero-point Energies -1383.950713 Eh
Sum of electronic and thermal Energies -1383.929717 Eh
Sum of electronic and thermal Enthalpies -1383.928772 Eh
Sum of electronic and thermal Free Energies -1384.002898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9468 -0.9262 0.4439 6.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3947 -136.6936 -145.6464 -8.9837 -2.1597 5.1245

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