GENERAL INFO

Title: 000071886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 4 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: -1590.97332939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3827 -1.7337 0.9343 4.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2952 -169.9355 -160.1389 -19.5773 -7.8198 -4.4752

JOB |

Energies

Energy Value Units
SCF Done: -1590.97326304 Eh
Zero-point correction 0.318122 Eh
Thermal correction to Energy 0.342638 Eh
Thermal correction to Enthalpy 0.343582 Eh
Thermal correction to Gibbs Free Energy 0.260441 Eh
Sum of electronic and zero-point Energies -1590.655141 Eh
Sum of electronic and thermal Energies -1590.630625 Eh
Sum of electronic and thermal Enthalpies -1590.629681 Eh
Sum of electronic and thermal Free Energies -1590.712822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3290 1.7372 1.1556 4.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6127 -171.7542 -159.6582 -19.6928 4.4743 2.9535

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