GENERAL INFO

Title: 000118740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 5 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: -1500.23073830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 -2.6561 1.1927 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7049 -139.1880 -151.0616 -7.6583 9.8078 3.7987

JOB |

Energies

Energy Value Units
SCF Done: -1500.23071285 Eh
Zero-point correction 0.275692 Eh
Thermal correction to Energy 0.297524 Eh
Thermal correction to Enthalpy 0.298468 Eh
Thermal correction to Gibbs Free Energy 0.224949 Eh
Sum of electronic and zero-point Energies -1499.955021 Eh
Sum of electronic and thermal Energies -1499.933189 Eh
Sum of electronic and thermal Enthalpies -1499.932244 Eh
Sum of electronic and thermal Free Energies -1500.005764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4167 2.5592 1.2120 3.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5154 -138.0918 -151.4319 -6.7520 -9.4588 -3.2786

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