GENERAL INFO

Title: 000121595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92406
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: -1400.54942583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1722 1.7673 -2.7997 6.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9579 -98.1023 -97.8382 11.0047 16.1527 3.7300

JOB |

Energies

Energy Value Units
SCF Done: -1400.54941931 Eh
Zero-point correction 0.125406 Eh
Thermal correction to Energy 0.139264 Eh
Thermal correction to Enthalpy 0.140208 Eh
Thermal correction to Gibbs Free Energy 0.084263 Eh
Sum of electronic and zero-point Energies -1400.424013 Eh
Sum of electronic and thermal Energies -1400.410155 Eh
Sum of electronic and thermal Enthalpies -1400.409211 Eh
Sum of electronic and thermal Free Energies -1400.465156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1037 1.4944 3.0711 6.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2301 -97.1116 -99.3685 -13.0917 13.2586 -4.3413

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