GENERAL INFO

Title: 000262321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O7S
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: -1764.45862087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 -1.9083 -2.2892 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9804 -195.0994 -182.2148 1.0585 -4.5897 3.3925

JOB |

Energies

Energy Value Units
SCF Done: -1764.45857729 Eh
Zero-point correction 0.295501 Eh
Thermal correction to Energy 0.322597 Eh
Thermal correction to Enthalpy 0.323541 Eh
Thermal correction to Gibbs Free Energy 0.233341 Eh
Sum of electronic and zero-point Energies -1764.163076 Eh
Sum of electronic and thermal Energies -1764.135980 Eh
Sum of electronic and thermal Enthalpies -1764.135036 Eh
Sum of electronic and thermal Free Energies -1764.225236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 -2.5370 -1.5527 3.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2198 -190.9582 -185.5600 1.3923 -4.8978 6.7983

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