GENERAL INFO

Title: 000295824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4S
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: -1159.02297641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4323 -4.8721 0.1017 5.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8005 -122.5140 -116.2937 -0.7573 0.0318 0.8682

JOB |

Energies

Energy Value Units
SCF Done: -1159.02294870 Eh
Zero-point correction 0.275369 Eh
Thermal correction to Energy 0.293950 Eh
Thermal correction to Enthalpy 0.294894 Eh
Thermal correction to Gibbs Free Energy 0.223905 Eh
Sum of electronic and zero-point Energies -1158.747580 Eh
Sum of electronic and thermal Energies -1158.728999 Eh
Sum of electronic and thermal Enthalpies -1158.728054 Eh
Sum of electronic and thermal Free Energies -1158.799043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6040 -4.7276 -0.4366 5.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0939 -122.3600 -116.1553 0.4427 -0.4635 0.3620

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