GENERAL INFO

Title: 000232557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5S
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: -1422.80662753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5910 -2.8407 4.5731 8.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9199 -163.5676 -129.1740 15.4330 -22.9351 -0.2035

JOB |

Energies

Energy Value Units
SCF Done: -1422.80663446 Eh
Zero-point correction 0.239617 Eh
Thermal correction to Energy 0.259530 Eh
Thermal correction to Enthalpy 0.260474 Eh
Thermal correction to Gibbs Free Energy 0.188173 Eh
Sum of electronic and zero-point Energies -1422.567017 Eh
Sum of electronic and thermal Energies -1422.547104 Eh
Sum of electronic and thermal Enthalpies -1422.546160 Eh
Sum of electronic and thermal Free Energies -1422.618462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6679 -2.8095 -4.4798 8.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1890 -163.5429 -129.4253 -15.9001 -22.7601 0.7118

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