GENERAL INFO

Title: 000152495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1746.62597755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0187 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7605 -139.6297 -157.2406 27.9941 -0.0193 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1746.62598628 Eh
Zero-point correction 0.255035 Eh
Thermal correction to Energy 0.277160 Eh
Thermal correction to Enthalpy 0.278104 Eh
Thermal correction to Gibbs Free Energy 0.201234 Eh
Sum of electronic and zero-point Energies -1746.370951 Eh
Sum of electronic and thermal Energies -1746.348826 Eh
Sum of electronic and thermal Enthalpies -1746.347882 Eh
Sum of electronic and thermal Free Energies -1746.424752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0187 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9240 -138.4643 -157.2505 28.6264 0.0195 -0.0078

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