GENERAL INFO

Title: 000139618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 2 O 2 S 3
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: -1453.36732912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.4422 -0.0001 6.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6902 -62.4134 -58.6687 0.0001 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1453.36732912 Eh
Zero-point correction 0.013162 Eh
Thermal correction to Energy 0.022359 Eh
Thermal correction to Enthalpy 0.023303 Eh
Thermal correction to Gibbs Free Energy -0.023684 Eh
Sum of electronic and zero-point Energies -1453.354167 Eh
Sum of electronic and thermal Energies -1453.344970 Eh
Sum of electronic and thermal Enthalpies -1453.344026 Eh
Sum of electronic and thermal Free Energies -1453.391014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4422 -0.0001 6.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6902 -65.1402 -58.6687 0.0000 -0.0004 0.0001

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