GENERAL INFO

Title: 000299229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4S
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: -1233.61977487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8906 2.6112 2.3025 6.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1750 -115.2889 -108.0579 9.2517 3.6547 -5.4232

JOB |

Energies

Energy Value Units
SCF Done: -1233.61965464 Eh
Zero-point correction 0.223429 Eh
Thermal correction to Energy 0.239549 Eh
Thermal correction to Enthalpy 0.240493 Eh
Thermal correction to Gibbs Free Energy 0.177377 Eh
Sum of electronic and zero-point Energies -1233.396225 Eh
Sum of electronic and thermal Energies -1233.380106 Eh
Sum of electronic and thermal Enthalpies -1233.379161 Eh
Sum of electronic and thermal Free Energies -1233.442277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4024 -2.4110 -0.0223 6.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4123 -111.2108 -108.8931 -2.8705 -1.9069 4.6946

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