GENERAL INFO

Title: 000277770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4S2
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: -1669.79016927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 -3.3030 -0.4949 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8217 -128.2884 -140.3132 0.5724 0.5361 -6.1483

JOB |

Energies

Energy Value Units
SCF Done: -1669.79010395 Eh
Zero-point correction 0.223086 Eh
Thermal correction to Energy 0.243543 Eh
Thermal correction to Enthalpy 0.244487 Eh
Thermal correction to Gibbs Free Energy 0.169781 Eh
Sum of electronic and zero-point Energies -1669.567017 Eh
Sum of electronic and thermal Energies -1669.546561 Eh
Sum of electronic and thermal Enthalpies -1669.545617 Eh
Sum of electronic and thermal Free Energies -1669.620323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 -2.4143 0.9116 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1836 -119.0274 -141.4445 -8.9550 4.9866 1.5992

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