GENERAL INFO

Title: 000094807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6 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: -1819.74247865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -8.1477 -0.0017 8.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1740 -138.1595 -144.2110 0.0074 -1.5542 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1819.74246572 Eh
Zero-point correction 0.231361 Eh
Thermal correction to Energy 0.254061 Eh
Thermal correction to Enthalpy 0.255005 Eh
Thermal correction to Gibbs Free Energy 0.178585 Eh
Sum of electronic and zero-point Energies -1819.511105 Eh
Sum of electronic and thermal Energies -1819.488405 Eh
Sum of electronic and thermal Enthalpies -1819.487461 Eh
Sum of electronic and thermal Free Energies -1819.563881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 8.1479 -0.0014 8.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1301 -135.0096 -144.2555 0.0074 1.2879 -0.0002

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