GENERAL INFO

Title: 000066626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 7 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: -1302.99355655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4107 0.0192 -1.3408 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3626 -130.8681 -105.2991 0.6920 -14.2751 -0.6046

JOB |

Energies

Energy Value Units
SCF Done: -1302.99355342 Eh
Zero-point correction 0.137518 Eh
Thermal correction to Energy 0.154508 Eh
Thermal correction to Enthalpy 0.155452 Eh
Thermal correction to Gibbs Free Energy 0.091284 Eh
Sum of electronic and zero-point Energies -1302.856036 Eh
Sum of electronic and thermal Energies -1302.839046 Eh
Sum of electronic and thermal Enthalpies -1302.838102 Eh
Sum of electronic and thermal Free Energies -1302.902269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4062 0.0169 1.3422 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0898 -130.8912 -105.4761 -0.0801 -14.0294 0.0444

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