GENERAL INFO

Title: 000260084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO4S2
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: -1843.99822438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4626 1.0238 1.5067 4.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8461 -160.1490 -153.4267 -4.8549 7.6156 -7.6685

JOB |

Energies

Energy Value Units
SCF Done: -1843.99812269 Eh
Zero-point correction 0.268845 Eh
Thermal correction to Energy 0.291241 Eh
Thermal correction to Enthalpy 0.292185 Eh
Thermal correction to Gibbs Free Energy 0.212552 Eh
Sum of electronic and zero-point Energies -1843.729278 Eh
Sum of electronic and thermal Energies -1843.706881 Eh
Sum of electronic and thermal Enthalpies -1843.705937 Eh
Sum of electronic and thermal Free Energies -1843.785571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5865 -0.3884 -1.4297 4.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6629 -153.9935 -159.4646 6.5867 -2.7744 -6.9995

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