GENERAL INFO

Title: 000291234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N3O7S
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: -1817.32583108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5649 -7.2106 -0.0091 8.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1559 -182.3563 -178.0471 -40.0751 -0.0140 0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1817.32581126 Eh
Zero-point correction 0.269051 Eh
Thermal correction to Energy 0.294003 Eh
Thermal correction to Enthalpy 0.294947 Eh
Thermal correction to Gibbs Free Energy 0.210897 Eh
Sum of electronic and zero-point Energies -1817.056760 Eh
Sum of electronic and thermal Energies -1817.031809 Eh
Sum of electronic and thermal Enthalpies -1817.030864 Eh
Sum of electronic and thermal Free Energies -1817.114914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2943 7.3383 0.0012 8.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1723 -182.9786 -178.0470 42.1459 -0.0220 0.0226

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