GENERAL INFO

Title: 000123674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1442.16391394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7144 -0.6802 -1.9154 7.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7410 -126.1700 -154.5655 -19.0441 -4.6788 -3.3697

JOB |

Energies

Energy Value Units
SCF Done: -1442.16384114 Eh
Zero-point correction 0.350475 Eh
Thermal correction to Energy 0.374137 Eh
Thermal correction to Enthalpy 0.375081 Eh
Thermal correction to Gibbs Free Energy 0.292723 Eh
Sum of electronic and zero-point Energies -1441.813366 Eh
Sum of electronic and thermal Energies -1441.789704 Eh
Sum of electronic and thermal Enthalpies -1441.788760 Eh
Sum of electronic and thermal Free Energies -1441.871118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6367 1.5889 1.6249 7.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5749 -122.2517 -154.1537 17.8930 3.2315 -5.3465

Report data Creative Commons License
This HTML file Creative Commons License