GENERAL INFO

Title: 000091750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1795.46243233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2414 -4.1633 -2.1738 5.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8333 -150.8151 -172.4668 1.0359 22.9355 -3.3746

JOB |

Energies

Energy Value Units
SCF Done: -1795.46239979 Eh
Zero-point correction 0.332877 Eh
Thermal correction to Energy 0.362825 Eh
Thermal correction to Enthalpy 0.363770 Eh
Thermal correction to Gibbs Free Energy 0.268247 Eh
Sum of electronic and zero-point Energies -1795.129522 Eh
Sum of electronic and thermal Energies -1795.099574 Eh
Sum of electronic and thermal Enthalpies -1795.098630 Eh
Sum of electronic and thermal Free Energies -1795.194152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 4.2417 2.9728 5.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9507 -151.0460 -175.5887 -4.4196 -21.0475 -7.4823

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