GENERAL INFO

Title: 000262742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4S2
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: -1593.48765602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1136 3.1253 0.7110 6.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9439 -133.6046 -122.9835 -13.9406 6.1484 -3.1966

JOB |

Energies

Energy Value Units
SCF Done: -1593.48762998 Eh
Zero-point correction 0.213058 Eh
Thermal correction to Energy 0.232017 Eh
Thermal correction to Enthalpy 0.232962 Eh
Thermal correction to Gibbs Free Energy 0.164397 Eh
Sum of electronic and zero-point Energies -1593.274572 Eh
Sum of electronic and thermal Energies -1593.255613 Eh
Sum of electronic and thermal Enthalpies -1593.254668 Eh
Sum of electronic and thermal Free Energies -1593.323233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2146 -2.8746 0.8725 6.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5900 -135.7375 -119.8961 10.1297 -9.0192 -0.8132

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