GENERAL INFO

Title: 000229606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4S
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: -1291.24772623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 -5.2857 4.2496 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4182 -130.5341 -126.4888 4.8007 -6.7767 1.8919

JOB |

Energies

Energy Value Units
SCF Done: -1291.24771678 Eh
Zero-point correction 0.197954 Eh
Thermal correction to Energy 0.215127 Eh
Thermal correction to Enthalpy 0.216071 Eh
Thermal correction to Gibbs Free Energy 0.151245 Eh
Sum of electronic and zero-point Energies -1291.049763 Eh
Sum of electronic and thermal Energies -1291.032590 Eh
Sum of electronic and thermal Enthalpies -1291.031646 Eh
Sum of electronic and thermal Free Energies -1291.096472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 -5.5715 -3.8707 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2886 -129.4988 -126.0237 -3.7927 -6.9616 -1.1716

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