GENERAL INFO

Title: 000005039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1349.91568052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2903 6.9129 -2.3223 7.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7741 -148.4279 -125.8134 -12.7889 2.9391 10.2619

JOB |

Energies

Energy Value Units
SCF Done: -1349.91573756 Eh
Zero-point correction 0.348590 Eh
Thermal correction to Energy 0.371972 Eh
Thermal correction to Enthalpy 0.372916 Eh
Thermal correction to Gibbs Free Energy 0.294028 Eh
Sum of electronic and zero-point Energies -1349.567147 Eh
Sum of electronic and thermal Energies -1349.543766 Eh
Sum of electronic and thermal Enthalpies -1349.542822 Eh
Sum of electronic and thermal Free Energies -1349.621710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0768 1.4927 1.5945 7.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8508 -135.1478 -124.9660 -13.9797 -10.5530 -4.2636

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