GENERAL INFO

Title: 000043594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 8 S 3
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: -2818.73722845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4938 -0.7319 -0.5435 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4154 -213.4872 -228.9893 -3.1302 0.3688 -13.0685

JOB |

Energies

Energy Value Units
SCF Done: -2818.73721732 Eh
Zero-point correction 0.361333 Eh
Thermal correction to Energy 0.396411 Eh
Thermal correction to Enthalpy 0.397355 Eh
Thermal correction to Gibbs Free Energy 0.286859 Eh
Sum of electronic and zero-point Energies -2818.375884 Eh
Sum of electronic and thermal Energies -2818.340807 Eh
Sum of electronic and thermal Enthalpies -2818.339863 Eh
Sum of electronic and thermal Free Energies -2818.450358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4191 1.0812 -0.1719 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0627 -221.8938 -221.9852 -8.7194 -5.8364 14.4487

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