GENERAL INFO

Title: 000236051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4S2
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: -1745.93387502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -1.1056 0.1267 1.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2294 -148.9610 -140.8746 -1.0016 -10.7491 0.6266

JOB |

Energies

Energy Value Units
SCF Done: -1745.93391150 Eh
Zero-point correction 0.240700 Eh
Thermal correction to Energy 0.262168 Eh
Thermal correction to Enthalpy 0.263112 Eh
Thermal correction to Gibbs Free Energy 0.185795 Eh
Sum of electronic and zero-point Energies -1745.693212 Eh
Sum of electronic and thermal Energies -1745.671744 Eh
Sum of electronic and thermal Enthalpies -1745.670800 Eh
Sum of electronic and thermal Free Energies -1745.748116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -1.1123 -0.0080 1.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7976 -148.5759 -141.2670 -0.0520 -10.5566 -0.1487

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