GENERAL INFO

Title: 000089112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 3 S 2
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: -1400.58909484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1840 0.5036 1.3607 7.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7866 -94.8762 -101.3664 -6.6685 9.3015 1.1491

JOB |

Energies

Energy Value Units
SCF Done: -1400.58911833 Eh
Zero-point correction 0.126388 Eh
Thermal correction to Energy 0.140111 Eh
Thermal correction to Enthalpy 0.141055 Eh
Thermal correction to Gibbs Free Energy 0.085556 Eh
Sum of electronic and zero-point Energies -1400.462731 Eh
Sum of electronic and thermal Energies -1400.449007 Eh
Sum of electronic and thermal Enthalpies -1400.448063 Eh
Sum of electronic and thermal Free Energies -1400.503562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1819 -0.0896 1.4576 7.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4453 -95.5652 -101.7695 -4.1404 -8.9894 -1.4625

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