GENERAL INFO

Title: 000047453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 9 O 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2125.45634766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7575 0.8025 2.1852 9.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0683 -193.2063 -186.4900 -0.0629 -0.8619 6.7308

JOB |

Energies

Energy Value Units
SCF Done: -2125.45635092 Eh
Zero-point correction 0.224140 Eh
Thermal correction to Energy 0.252323 Eh
Thermal correction to Enthalpy 0.253267 Eh
Thermal correction to Gibbs Free Energy 0.158461 Eh
Sum of electronic and zero-point Energies -2125.232211 Eh
Sum of electronic and thermal Energies -2125.204028 Eh
Sum of electronic and thermal Enthalpies -2125.203084 Eh
Sum of electronic and thermal Free Energies -2125.297890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6808 1.0298 2.3879 9.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3871 -194.4782 -184.9079 -0.3833 -2.2766 5.9512

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