GENERAL INFO

Title: 000079399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 6 S 1
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: -1553.24039253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 12.3737 -2.5625 12.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4316 -132.8405 -149.3179 4.7549 3.4906 8.7700

JOB |

Energies

Energy Value Units
SCF Done: -1553.24039101 Eh
Zero-point correction 0.259064 Eh
Thermal correction to Energy 0.282894 Eh
Thermal correction to Enthalpy 0.283838 Eh
Thermal correction to Gibbs Free Energy 0.202652 Eh
Sum of electronic and zero-point Energies -1552.981327 Eh
Sum of electronic and thermal Energies -1552.957497 Eh
Sum of electronic and thermal Enthalpies -1552.956553 Eh
Sum of electronic and thermal Free Energies -1553.037739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7409 12.4103 2.4531 12.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8349 -130.3057 -149.4839 -0.3977 4.9826 -9.0127

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