GENERAL INFO

Title: 000099872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 4 S 1
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: -1116.94728339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 3.2086 -3.1961 4.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6971 -97.1555 -96.1813 13.1646 -0.1617 5.0889

JOB |

Energies

Energy Value Units
SCF Done: -1116.94725871 Eh
Zero-point correction 0.154660 Eh
Thermal correction to Energy 0.169794 Eh
Thermal correction to Enthalpy 0.170739 Eh
Thermal correction to Gibbs Free Energy 0.109970 Eh
Sum of electronic and zero-point Energies -1116.792598 Eh
Sum of electronic and thermal Energies -1116.777464 Eh
Sum of electronic and thermal Enthalpies -1116.776520 Eh
Sum of electronic and thermal Free Energies -1116.837288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3323 3.0446 -3.3665 4.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2631 -93.8828 -96.8114 13.9793 -0.9043 4.6929

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