GENERAL INFO

Title: 000051524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 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: -1215.52939551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5573 0.9112 -0.3497 6.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1718 -108.7028 -131.9581 9.1261 0.3052 1.7069

JOB |

Energies

Energy Value Units
SCF Done: -1215.52929583 Eh
Zero-point correction 0.312469 Eh
Thermal correction to Energy 0.332469 Eh
Thermal correction to Enthalpy 0.333413 Eh
Thermal correction to Gibbs Free Energy 0.262408 Eh
Sum of electronic and zero-point Energies -1215.216827 Eh
Sum of electronic and thermal Energies -1215.196827 Eh
Sum of electronic and thermal Enthalpies -1215.195882 Eh
Sum of electronic and thermal Free Energies -1215.266888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2733 2.1415 -0.0379 6.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9216 -113.2193 -132.0544 14.1943 0.0933 -0.1316

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