GENERAL INFO

Title: 000112671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1758.40367185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7765 5.4994 2.9726 12.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2953 -182.9203 -167.8250 18.5957 -7.9781 10.5057

JOB |

Energies

Energy Value Units
SCF Done: -1758.40377604 Eh
Zero-point correction 0.335945 Eh
Thermal correction to Energy 0.364671 Eh
Thermal correction to Enthalpy 0.365615 Eh
Thermal correction to Gibbs Free Energy 0.272043 Eh
Sum of electronic and zero-point Energies -1758.067831 Eh
Sum of electronic and thermal Energies -1758.039105 Eh
Sum of electronic and thermal Enthalpies -1758.038161 Eh
Sum of electronic and thermal Free Energies -1758.131733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3665 4.3606 -2.6456 12.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9821 -175.0896 -170.1786 -13.6094 -8.9452 -10.1141

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