GENERAL INFO

Title: 000108061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1439.61312821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7160 -0.3726 -1.6141 13.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3765 -132.1164 -144.2894 -13.2216 -5.7342 -1.4232

JOB |

Energies

Energy Value Units
SCF Done: -1439.61304898 Eh
Zero-point correction 0.301758 Eh
Thermal correction to Energy 0.325020 Eh
Thermal correction to Enthalpy 0.325964 Eh
Thermal correction to Gibbs Free Energy 0.245570 Eh
Sum of electronic and zero-point Energies -1439.311291 Eh
Sum of electronic and thermal Energies -1439.288029 Eh
Sum of electronic and thermal Enthalpies -1439.287085 Eh
Sum of electronic and thermal Free Energies -1439.367479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7141 1.4325 -0.8661 13.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4236 -132.5326 -143.1648 -9.2794 6.2628 4.3864

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