GENERAL INFO

Title: 000219869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4S
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: -1157.86219994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0639 1.1786 0.0284 2.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4995 -112.7114 -122.7918 -0.6532 0.0818 0.2301

JOB |

Energies

Energy Value Units
SCF Done: -1157.86218473 Eh
Zero-point correction 0.254463 Eh
Thermal correction to Energy 0.271842 Eh
Thermal correction to Enthalpy 0.272786 Eh
Thermal correction to Gibbs Free Energy 0.207146 Eh
Sum of electronic and zero-point Energies -1157.607722 Eh
Sum of electronic and thermal Energies -1157.590343 Eh
Sum of electronic and thermal Enthalpies -1157.589399 Eh
Sum of electronic and thermal Free Energies -1157.655039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0382 1.2221 0.0127 2.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0517 -112.6172 -122.7956 0.6251 0.0275 0.1082

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