GENERAL INFO

Title: 000284570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O7S
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: -1302.97820651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 1.3540 1.7882 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8539 -115.4838 -105.6138 -5.9002 10.9253 -0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1302.97819693 Eh
Zero-point correction 0.138198 Eh
Thermal correction to Energy 0.155031 Eh
Thermal correction to Enthalpy 0.155975 Eh
Thermal correction to Gibbs Free Energy 0.091974 Eh
Sum of electronic and zero-point Energies -1302.839999 Eh
Sum of electronic and thermal Energies -1302.823166 Eh
Sum of electronic and thermal Enthalpies -1302.822222 Eh
Sum of electronic and thermal Free Energies -1302.886223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5554 -1.1372 1.9077 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0339 -114.5984 -105.9217 -7.0608 -9.7339 2.2055

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