GENERAL INFO

Title: 000176491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106769
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: -1302.97093626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4410 5.8772 -1.2667 7.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4331 -89.4610 -112.9396 -3.7358 0.6479 4.9627

JOB |

Energies

Energy Value Units
SCF Done: -1302.97098337 Eh
Zero-point correction 0.136983 Eh
Thermal correction to Energy 0.154102 Eh
Thermal correction to Enthalpy 0.155046 Eh
Thermal correction to Gibbs Free Energy 0.091852 Eh
Sum of electronic and zero-point Energies -1302.834000 Eh
Sum of electronic and thermal Energies -1302.816881 Eh
Sum of electronic and thermal Enthalpies -1302.815937 Eh
Sum of electronic and thermal Free Energies -1302.879132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2358 5.2814 -0.7498 7.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8675 -89.9072 -112.0818 -9.1898 -0.0528 6.3147

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