GENERAL INFO

Title: 000271669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O8S
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: -1876.70349698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5002 0.0409 1.2005 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6441 -187.4981 -185.4494 14.2851 25.8087 2.8654

JOB |

Energies

Energy Value Units
SCF Done: -1876.70353189 Eh
Zero-point correction 0.367846 Eh
Thermal correction to Energy 0.398986 Eh
Thermal correction to Enthalpy 0.399930 Eh
Thermal correction to Gibbs Free Energy 0.301790 Eh
Sum of electronic and zero-point Energies -1876.335685 Eh
Sum of electronic and thermal Energies -1876.304546 Eh
Sum of electronic and thermal Enthalpies -1876.303602 Eh
Sum of electronic and thermal Free Energies -1876.401742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5007 -0.1055 1.1962 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3198 -186.2784 -185.5354 15.3097 25.8389 4.0214

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