GENERAL INFO

Title: 000089617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1440.99634996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8224 -3.1327 6.1802 7.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4550 -127.2548 -145.5408 -13.5360 -11.2267 0.1189

JOB |

Energies

Energy Value Units
SCF Done: -1440.99633009 Eh
Zero-point correction 0.328050 Eh
Thermal correction to Energy 0.350936 Eh
Thermal correction to Enthalpy 0.351880 Eh
Thermal correction to Gibbs Free Energy 0.270064 Eh
Sum of electronic and zero-point Energies -1440.668280 Eh
Sum of electronic and thermal Energies -1440.645394 Eh
Sum of electronic and thermal Enthalpies -1440.644450 Eh
Sum of electronic and thermal Free Energies -1440.726266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6327 3.3010 -6.2077 7.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1565 -129.2868 -146.3832 18.1654 9.5719 -0.1057

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