GENERAL INFO

Title: 000057104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 3 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: -1555.09445991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1887 -1.1989 1.4894 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9519 -149.3114 -172.3703 10.6317 -12.6577 -9.7978

JOB |

Energies

Energy Value Units
SCF Done: -1555.09433925 Eh
Zero-point correction 0.346991 Eh
Thermal correction to Energy 0.368742 Eh
Thermal correction to Enthalpy 0.369686 Eh
Thermal correction to Gibbs Free Energy 0.293299 Eh
Sum of electronic and zero-point Energies -1554.747348 Eh
Sum of electronic and thermal Energies -1554.725598 Eh
Sum of electronic and thermal Enthalpies -1554.724654 Eh
Sum of electronic and thermal Free Energies -1554.801041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1805 -0.0129 1.9160 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3829 -169.5323 -150.3792 -2.1713 -16.9917 -9.2282

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