GENERAL INFO

Title: 000270916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O2S
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: -1460.29043311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1692 -3.7820 -2.3757 4.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1449 -150.1494 -157.5575 5.8684 21.3699 -5.7325

JOB |

Energies

Energy Value Units
SCF Done: -1460.29043350 Eh
Zero-point correction 0.283400 Eh
Thermal correction to Energy 0.305206 Eh
Thermal correction to Enthalpy 0.306150 Eh
Thermal correction to Gibbs Free Energy 0.229627 Eh
Sum of electronic and zero-point Energies -1460.007034 Eh
Sum of electronic and thermal Energies -1459.985228 Eh
Sum of electronic and thermal Enthalpies -1459.984284 Eh
Sum of electronic and thermal Free Energies -1460.060806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 -3.9270 2.0010 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6343 -166.2421 -147.1087 14.7440 6.7466 -0.5013

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