GENERAL INFO

Title: 000287405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184860
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: -1233.58747204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 4.1550 3.7210 5.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6388 -117.6824 -113.8510 8.5966 -1.8253 1.9597

JOB |

Energies

Energy Value Units
SCF Done: -1233.58738920 Eh
Zero-point correction 0.218877 Eh
Thermal correction to Energy 0.237059 Eh
Thermal correction to Enthalpy 0.238003 Eh
Thermal correction to Gibbs Free Energy 0.169728 Eh
Sum of electronic and zero-point Energies -1233.368513 Eh
Sum of electronic and thermal Energies -1233.350330 Eh
Sum of electronic and thermal Enthalpies -1233.349386 Eh
Sum of electronic and thermal Free Energies -1233.417661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 -4.0299 -3.8444 5.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8360 -117.8132 -114.2898 -7.5299 1.0717 3.1682

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