GENERAL INFO

Title: 000066511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 8 S 3
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: -2234.02709993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6212 -3.3028 -0.0002 3.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9461 -136.3886 -159.0552 11.4740 -12.2890 -11.7633

JOB |

Energies

Energy Value Units
SCF Done: -2234.02715382 Eh
Zero-point correction 0.166513 Eh
Thermal correction to Energy 0.188622 Eh
Thermal correction to Enthalpy 0.189566 Eh
Thermal correction to Gibbs Free Energy 0.115160 Eh
Sum of electronic and zero-point Energies -2233.860641 Eh
Sum of electronic and thermal Energies -2233.838532 Eh
Sum of electronic and thermal Enthalpies -2233.837587 Eh
Sum of electronic and thermal Free Energies -2233.911993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3858 -3.4033 0.1837 3.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0992 -132.7842 -160.4407 -9.5749 -11.1333 11.2760

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