GENERAL INFO

Title: 000241333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4S
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: -1195.58554168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6300 -1.2930 0.8792 7.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1891 -98.5696 -109.6033 12.5706 -11.4428 0.2524

JOB |

Energies

Energy Value Units
SCF Done: -1195.58555547 Eh
Zero-point correction 0.214690 Eh
Thermal correction to Energy 0.231915 Eh
Thermal correction to Enthalpy 0.232860 Eh
Thermal correction to Gibbs Free Energy 0.166462 Eh
Sum of electronic and zero-point Energies -1195.370865 Eh
Sum of electronic and thermal Energies -1195.353640 Eh
Sum of electronic and thermal Enthalpies -1195.352696 Eh
Sum of electronic and thermal Free Energies -1195.419093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7330 -0.7004 0.6106 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0966 -96.8474 -108.8703 12.3770 -10.3466 -0.5458

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