GENERAL INFO

Title: 000077898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 N 2 O 4 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: -883.814724210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.6163 0.0027 0.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5729 -60.8383 -60.6755 0.0197 0.0109 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -883.814724207 Eh
Zero-point correction 0.030255 Eh
Thermal correction to Energy 0.040019 Eh
Thermal correction to Enthalpy 0.040964 Eh
Thermal correction to Gibbs Free Energy -0.006982 Eh
Sum of electronic and zero-point Energies -883.784469 Eh
Sum of electronic and thermal Energies -883.774705 Eh
Sum of electronic and thermal Enthalpies -883.773761 Eh
Sum of electronic and thermal Free Energies -883.821706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.6163 -0.0027 0.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5728 -60.7021 -60.6755 -0.0193 0.0109 0.0016

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