GENERAL INFO

Title: 000284763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O4S
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: -1153.92442315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9715 -2.3035 -1.5627 6.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9694 -95.3360 -102.3714 -8.5701 7.6267 -2.7585

JOB |

Energies

Energy Value Units
SCF Done: -1153.92440974 Eh
Zero-point correction 0.141153 Eh
Thermal correction to Energy 0.155197 Eh
Thermal correction to Enthalpy 0.156141 Eh
Thermal correction to Gibbs Free Energy 0.099913 Eh
Sum of electronic and zero-point Energies -1153.783257 Eh
Sum of electronic and thermal Energies -1153.769213 Eh
Sum of electronic and thermal Enthalpies -1153.768268 Eh
Sum of electronic and thermal Free Energies -1153.824497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5736 4.5121 1.4566 6.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4036 -89.7923 -102.0571 5.5353 -5.4667 -5.7092

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