GENERAL INFO

Title: 000254335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4S
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: -1310.94720783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1880 -2.5496 1.1069 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2892 -114.3565 -129.3974 -8.9403 5.5614 3.4538

JOB |

Energies

Energy Value Units
SCF Done: -1310.94722020 Eh
Zero-point correction 0.251762 Eh
Thermal correction to Energy 0.271096 Eh
Thermal correction to Enthalpy 0.272040 Eh
Thermal correction to Gibbs Free Energy 0.202377 Eh
Sum of electronic and zero-point Energies -1310.695458 Eh
Sum of electronic and thermal Energies -1310.676124 Eh
Sum of electronic and thermal Enthalpies -1310.675180 Eh
Sum of electronic and thermal Free Energies -1310.744843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9092 2.3223 0.3131 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1215 -110.6970 -126.1760 -7.5451 -5.1037 -4.9176

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