GENERAL INFO

Title: 000227007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O2S
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: -1348.39765941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4918 8.1085 -1.1679 9.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2343 -119.5082 -139.3762 -31.4752 8.3531 14.6696

JOB |

Energies

Energy Value Units
SCF Done: -1348.39766551 Eh
Zero-point correction 0.308561 Eh
Thermal correction to Energy 0.331553 Eh
Thermal correction to Enthalpy 0.332497 Eh
Thermal correction to Gibbs Free Energy 0.252154 Eh
Sum of electronic and zero-point Energies -1348.089105 Eh
Sum of electronic and thermal Energies -1348.066112 Eh
Sum of electronic and thermal Enthalpies -1348.065168 Eh
Sum of electronic and thermal Free Energies -1348.145512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2608 7.8853 -2.7252 9.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6784 -115.5842 -144.4542 -27.6442 14.1413 10.3379

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