GENERAL INFO

Title: 000062302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 9 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: -2306.66196898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9086 -1.9610 0.5469 3.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0098 -177.0990 -204.0030 5.4502 -18.2702 -5.7543

JOB |

Energies

Energy Value Units
SCF Done: -2306.66196088 Eh
Zero-point correction 0.271717 Eh
Thermal correction to Energy 0.302303 Eh
Thermal correction to Enthalpy 0.303247 Eh
Thermal correction to Gibbs Free Energy 0.204319 Eh
Sum of electronic and zero-point Energies -2306.390244 Eh
Sum of electronic and thermal Energies -2306.359658 Eh
Sum of electronic and thermal Enthalpies -2306.358713 Eh
Sum of electronic and thermal Free Energies -2306.457642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 1.6999 -1.0769 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5858 -181.5234 -198.7657 -1.8484 18.6409 -11.7524

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