GENERAL INFO

Title: 000002659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 8 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: -1836.27629706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 1.4588 -7.4383 7.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6364 -173.5316 -167.3586 -5.5351 18.2005 4.0308

JOB |

Energies

Energy Value Units
SCF Done: -1836.27633097 Eh
Zero-point correction 0.319149 Eh
Thermal correction to Energy 0.347738 Eh
Thermal correction to Enthalpy 0.348682 Eh
Thermal correction to Gibbs Free Energy 0.254863 Eh
Sum of electronic and zero-point Energies -1835.957182 Eh
Sum of electronic and thermal Energies -1835.928593 Eh
Sum of electronic and thermal Enthalpies -1835.927649 Eh
Sum of electronic and thermal Free Energies -1836.021468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3476 0.8241 7.5331 7.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7421 -170.0074 -167.0895 3.4007 -19.9682 4.6298

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