GENERAL INFO

Title: 000051567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -1499.67643988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3074 3.1323 4.2176 5.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1871 -146.8726 -149.5462 2.8739 4.3587 10.2331

JOB |

Energies

Energy Value Units
SCF Done: -1499.67640144 Eh
Zero-point correction 0.324813 Eh
Thermal correction to Energy 0.349415 Eh
Thermal correction to Enthalpy 0.350359 Eh
Thermal correction to Gibbs Free Energy 0.268220 Eh
Sum of electronic and zero-point Energies -1499.351588 Eh
Sum of electronic and thermal Energies -1499.326986 Eh
Sum of electronic and thermal Enthalpies -1499.326042 Eh
Sum of electronic and thermal Free Energies -1499.408181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 -2.7904 4.3689 5.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3393 -149.4089 -148.5940 1.0687 -4.8418 -8.9037

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