GENERAL INFO

Title: 000128116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2440.34233854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6870 0.1613 0.1514 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4054 -167.6909 -184.8438 -5.3408 -7.4336 23.5340

JOB |

Energies

Energy Value Units
SCF Done: -2440.34230679 Eh
Zero-point correction 0.250025 Eh
Thermal correction to Energy 0.278428 Eh
Thermal correction to Enthalpy 0.279372 Eh
Thermal correction to Gibbs Free Energy 0.186129 Eh
Sum of electronic and zero-point Energies -2440.092282 Eh
Sum of electronic and thermal Energies -2440.063879 Eh
Sum of electronic and thermal Enthalpies -2440.062934 Eh
Sum of electronic and thermal Free Energies -2440.156178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6924 -2.5921 0.2643 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3577 -183.0829 -185.0264 1.6374 24.4230 -0.7434

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