GENERAL INFO

Title: 000067226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 4 O 8 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: -2230.29789817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6856 3.3872 -0.0522 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0396 -183.6938 -190.0028 -3.9946 3.2534 17.4701

JOB |

Energies

Energy Value Units
SCF Done: -2230.29788553 Eh
Zero-point correction 0.249170 Eh
Thermal correction to Energy 0.276566 Eh
Thermal correction to Enthalpy 0.277510 Eh
Thermal correction to Gibbs Free Energy 0.189049 Eh
Sum of electronic and zero-point Energies -2230.048715 Eh
Sum of electronic and thermal Energies -2230.021320 Eh
Sum of electronic and thermal Enthalpies -2230.020376 Eh
Sum of electronic and thermal Free Energies -2230.108837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7075 -3.3788 0.1669 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6877 -181.7867 -191.1758 4.7391 -3.7985 17.1639

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