GENERAL INFO

Title: 000117720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 6 S 2
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: -2007.51417376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0006 -0.0022 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4953 -176.9749 -175.8847 44.8241 4.3113 -16.6839

JOB |

Energies

Energy Value Units
SCF Done: -2007.51406404 Eh
Zero-point correction 0.294946 Eh
Thermal correction to Energy 0.323940 Eh
Thermal correction to Enthalpy 0.324885 Eh
Thermal correction to Gibbs Free Energy 0.232087 Eh
Sum of electronic and zero-point Energies -2007.219118 Eh
Sum of electronic and thermal Energies -2007.190124 Eh
Sum of electronic and thermal Enthalpies -2007.189179 Eh
Sum of electronic and thermal Free Energies -2007.281977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -0.0001 -0.0023 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2118 -159.3958 -175.7500 60.0411 -4.8134 16.9777

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