GENERAL INFO

Title: 000086304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 6 O 6 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: -1719.17525410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4547 -0.2638 3.8845 4.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0087 -134.3773 -175.1138 37.6336 -11.5517 2.0462

JOB |

Energies

Energy Value Units
SCF Done: -1719.17530951 Eh
Zero-point correction 0.307840 Eh
Thermal correction to Energy 0.334672 Eh
Thermal correction to Enthalpy 0.335617 Eh
Thermal correction to Gibbs Free Energy 0.247350 Eh
Sum of electronic and zero-point Energies -1718.867469 Eh
Sum of electronic and thermal Energies -1718.840637 Eh
Sum of electronic and thermal Enthalpies -1718.839693 Eh
Sum of electronic and thermal Free Energies -1718.927959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3157 1.1882 3.7963 4.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7332 -139.7634 -172.5772 39.6037 2.3152 -11.2498

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