GENERAL INFO

Title: 000276789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N7O2S2
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: -1755.27483127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2328 -2.3582 4.4753 12.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9371 -137.6168 -155.2467 13.4882 -16.3481 0.0990

JOB |

Energies

Energy Value Units
SCF Done: -1755.27481599 Eh
Zero-point correction 0.247528 Eh
Thermal correction to Energy 0.269447 Eh
Thermal correction to Enthalpy 0.270392 Eh
Thermal correction to Gibbs Free Energy 0.193557 Eh
Sum of electronic and zero-point Energies -1755.027288 Eh
Sum of electronic and thermal Energies -1755.005368 Eh
Sum of electronic and thermal Enthalpies -1755.004424 Eh
Sum of electronic and thermal Free Energies -1755.081259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2103 4.7793 -1.8024 12.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2635 -147.3500 -145.1010 -20.4888 -3.4821 8.8717

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