GENERAL INFO

Title: 000084732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1514.94300994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8437 2.9336 5.4839 11.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7037 -139.4919 -124.6361 20.6440 28.5587 17.8335

JOB |

Energies

Energy Value Units
SCF Done: -1514.94295931 Eh
Zero-point correction 0.305310 Eh
Thermal correction to Energy 0.328716 Eh
Thermal correction to Enthalpy 0.329660 Eh
Thermal correction to Gibbs Free Energy 0.249362 Eh
Sum of electronic and zero-point Energies -1514.637649 Eh
Sum of electronic and thermal Energies -1514.614243 Eh
Sum of electronic and thermal Enthalpies -1514.613299 Eh
Sum of electronic and thermal Free Energies -1514.693597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1892 6.3011 -0.1613 11.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3357 -104.3330 -151.5066 34.5703 -0.1720 0.6397

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