GENERAL INFO

Title: 000044110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 8 S 3
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: -2461.33466254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8114 2.6079 0.4559 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0385 -183.9075 -188.9510 -4.1624 19.5437 9.0058

JOB |

Energies

Energy Value Units
SCF Done: -2461.33470518 Eh
Zero-point correction 0.253339 Eh
Thermal correction to Energy 0.284971 Eh
Thermal correction to Enthalpy 0.285915 Eh
Thermal correction to Gibbs Free Energy 0.183268 Eh
Sum of electronic and zero-point Energies -2461.081366 Eh
Sum of electronic and thermal Energies -2461.049734 Eh
Sum of electronic and thermal Enthalpies -2461.048790 Eh
Sum of electronic and thermal Free Energies -2461.151438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4028 1.0560 -0.8842 2.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8395 -184.8843 -180.6881 -12.3357 9.2709 -20.3295

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