GENERAL INFO

Title: 000193841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1154.91118783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4121 2.0064 2.4914 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9289 -96.6810 -113.5213 7.1156 -12.0126 2.4347

JOB |

Energies

Energy Value Units
SCF Done: -1154.91111141 Eh
Zero-point correction 0.160216 Eh
Thermal correction to Energy 0.175631 Eh
Thermal correction to Enthalpy 0.176576 Eh
Thermal correction to Gibbs Free Energy 0.116185 Eh
Sum of electronic and zero-point Energies -1154.750896 Eh
Sum of electronic and thermal Energies -1154.735480 Eh
Sum of electronic and thermal Enthalpies -1154.734536 Eh
Sum of electronic and thermal Free Energies -1154.794926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0380 -1.0162 -3.5159 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6614 -107.4962 -105.6873 -10.9151 6.2486 8.2461

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