GENERAL INFO

Title: 000168962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1818.45600780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7482 0.0058 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1373 -148.8087 -137.9545 0.0045 0.4344 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1818.45603069 Eh
Zero-point correction 0.205734 Eh
Thermal correction to Energy 0.228098 Eh
Thermal correction to Enthalpy 0.229042 Eh
Thermal correction to Gibbs Free Energy 0.151091 Eh
Sum of electronic and zero-point Energies -1818.250297 Eh
Sum of electronic and thermal Energies -1818.227933 Eh
Sum of electronic and thermal Enthalpies -1818.226989 Eh
Sum of electronic and thermal Free Energies -1818.304940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 2.7481 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0989 -137.9917 -148.0745 -1.4329 -0.0023 -0.0051

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