GENERAL INFO

Title: 000243159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6S
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: -1307.70255792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4490 3.4962 4.0119 6.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9208 -132.7506 -137.8995 -7.8840 -7.9103 -2.4845

JOB |

Energies

Energy Value Units
SCF Done: -1307.70255407 Eh
Zero-point correction 0.316201 Eh
Thermal correction to Energy 0.337027 Eh
Thermal correction to Enthalpy 0.337971 Eh
Thermal correction to Gibbs Free Energy 0.264242 Eh
Sum of electronic and zero-point Energies -1307.386353 Eh
Sum of electronic and thermal Energies -1307.365527 Eh
Sum of electronic and thermal Enthalpies -1307.364583 Eh
Sum of electronic and thermal Free Energies -1307.438312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2404 5.1190 1.8739 6.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0298 -134.5725 -133.8533 -8.6651 -3.2213 -2.0112

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