GENERAL INFO

Title: 000289124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3OS
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: -1180.12269218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0273 -1.2648 1.1429 3.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0649 -120.8689 -122.1366 -2.1977 -8.7384 -5.7242

JOB |

Energies

Energy Value Units
SCF Done: -1180.12265201 Eh
Zero-point correction 0.290383 Eh
Thermal correction to Energy 0.307799 Eh
Thermal correction to Enthalpy 0.308744 Eh
Thermal correction to Gibbs Free Energy 0.245194 Eh
Sum of electronic and zero-point Energies -1179.832269 Eh
Sum of electronic and thermal Energies -1179.814853 Eh
Sum of electronic and thermal Enthalpies -1179.813908 Eh
Sum of electronic and thermal Free Energies -1179.877458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6659 -1.7457 -1.3836 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4170 -119.9241 -120.1905 -3.9628 -10.5473 7.9893

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