GENERAL INFO

Title: 000164047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 4 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: -1477.93616720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 4.3635 1.6017 4.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8834 -97.1101 -107.7411 19.3681 -11.8913 10.6953

JOB |

Energies

Energy Value Units
SCF Done: -1477.93618047 Eh
Zero-point correction 0.171127 Eh
Thermal correction to Energy 0.187965 Eh
Thermal correction to Enthalpy 0.188909 Eh
Thermal correction to Gibbs Free Energy 0.126756 Eh
Sum of electronic and zero-point Energies -1477.765054 Eh
Sum of electronic and thermal Energies -1477.748216 Eh
Sum of electronic and thermal Enthalpies -1477.747272 Eh
Sum of electronic and thermal Free Energies -1477.809424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4056 4.1753 -1.7581 4.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0471 -93.3711 -107.4571 -18.2079 -12.1210 -10.5727

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