GENERAL INFO

Title: 000176400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106818
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: -1302.98462525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6724 4.5137 1.0602 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7668 -107.0873 -106.3512 6.4360 11.5613 3.2500

JOB |

Energies

Energy Value Units
SCF Done: -1302.98457076 Eh
Zero-point correction 0.137112 Eh
Thermal correction to Energy 0.154353 Eh
Thermal correction to Enthalpy 0.155297 Eh
Thermal correction to Gibbs Free Energy 0.090660 Eh
Sum of electronic and zero-point Energies -1302.847459 Eh
Sum of electronic and thermal Energies -1302.830218 Eh
Sum of electronic and thermal Enthalpies -1302.829274 Eh
Sum of electronic and thermal Free Energies -1302.893911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 -4.5242 1.1675 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7625 -109.3621 -104.7878 6.6649 -10.2490 -2.4603

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