GENERAL INFO

Title: 000105956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 4 O 6 S 2
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: -2080.35329489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4304 10.2779 0.6264 13.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3413 -156.3556 -160.3768 -9.0499 -1.3593 19.9310

JOB |

Energies

Energy Value Units
SCF Done: -2080.35326083 Eh
Zero-point correction 0.249200 Eh
Thermal correction to Energy 0.275367 Eh
Thermal correction to Enthalpy 0.276311 Eh
Thermal correction to Gibbs Free Energy 0.190608 Eh
Sum of electronic and zero-point Energies -2080.104061 Eh
Sum of electronic and thermal Energies -2080.077894 Eh
Sum of electronic and thermal Enthalpies -2080.076949 Eh
Sum of electronic and thermal Free Energies -2080.162653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7134 -12.0670 2.9892 15.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1481 -134.2436 -173.4575 18.3113 -0.2673 12.1518

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