GENERAL INFO

Title: 000002625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 7 O 5 S 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2532.84150011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3486 -4.6935 -2.8861 5.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2248 -204.2367 -279.4692 -11.6228 -43.3518 -15.3047

JOB |

Energies

Energy Value Units
SCF Done: -2532.84153163 Eh
Zero-point correction 0.313609 Eh
Thermal correction to Energy 0.344970 Eh
Thermal correction to Enthalpy 0.345914 Eh
Thermal correction to Gibbs Free Energy 0.246586 Eh
Sum of electronic and zero-point Energies -2532.527923 Eh
Sum of electronic and thermal Energies -2532.496562 Eh
Sum of electronic and thermal Enthalpies -2532.495617 Eh
Sum of electronic and thermal Free Energies -2532.594945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -5.5397 1.8981 5.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9878 -260.5453 -210.2190 -45.8580 -13.6888 -23.0125

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