GENERAL INFO

Title: 000234446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2N2O4S2
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: -1435.42935639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8576 -102.4346 -91.8966 -13.2846 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1435.42935953 Eh
Zero-point correction 0.081398 Eh
Thermal correction to Energy 0.093681 Eh
Thermal correction to Enthalpy 0.094625 Eh
Thermal correction to Gibbs Free Energy 0.041442 Eh
Sum of electronic and zero-point Energies -1435.347962 Eh
Sum of electronic and thermal Energies -1435.335679 Eh
Sum of electronic and thermal Enthalpies -1435.334734 Eh
Sum of electronic and thermal Free Energies -1435.387917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5787 -101.7127 -91.8966 -13.8914 -0.0002 0.0000

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