GENERAL INFO

Title: 000126448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 2 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: -1364.40394832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5766 3.5137 -3.0772 9.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7787 -149.9374 -129.5144 -20.0437 13.2242 1.1272

JOB |

Energies

Energy Value Units
SCF Done: -1364.40404207 Eh
Zero-point correction 0.296822 Eh
Thermal correction to Energy 0.319904 Eh
Thermal correction to Enthalpy 0.320848 Eh
Thermal correction to Gibbs Free Energy 0.240878 Eh
Sum of electronic and zero-point Energies -1364.107221 Eh
Sum of electronic and thermal Energies -1364.084138 Eh
Sum of electronic and thermal Enthalpies -1364.083194 Eh
Sum of electronic and thermal Free Energies -1364.163164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7803 -3.0322 3.0117 9.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0605 -126.3974 -148.5877 -16.0788 16.4690 1.7809

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