GENERAL INFO

Title: 000162449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 6 O 7 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: -1909.72750807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6526 -7.5665 -1.9143 10.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1613 -197.9264 -177.7364 25.4664 25.8342 -11.7813

JOB |

Energies

Energy Value Units
SCF Done: -1909.72754649 Eh
Zero-point correction 0.355770 Eh
Thermal correction to Energy 0.384855 Eh
Thermal correction to Enthalpy 0.385799 Eh
Thermal correction to Gibbs Free Energy 0.291665 Eh
Sum of electronic and zero-point Energies -1909.371777 Eh
Sum of electronic and thermal Energies -1909.342691 Eh
Sum of electronic and thermal Enthalpies -1909.341747 Eh
Sum of electronic and thermal Free Energies -1909.435882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5561 -7.7114 -1.6516 10.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4001 -199.0527 -176.8753 25.9840 25.1974 -11.4732

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