GENERAL INFO

Title: 000064951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 9 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: -2310.36913379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8418 3.0602 5.2528 6.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9108 -148.5818 -165.1466 4.5461 -0.0617 1.7989

JOB |

Energies

Energy Value Units
SCF Done: -2310.36916879 Eh
Zero-point correction 0.190380 Eh
Thermal correction to Energy 0.215344 Eh
Thermal correction to Enthalpy 0.216288 Eh
Thermal correction to Gibbs Free Energy 0.134985 Eh
Sum of electronic and zero-point Energies -2310.178789 Eh
Sum of electronic and thermal Energies -2310.153825 Eh
Sum of electronic and thermal Enthalpies -2310.152881 Eh
Sum of electronic and thermal Free Energies -2310.234184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 3.0041 5.3123 6.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2094 -148.1903 -164.6592 3.3990 0.0539 2.3262

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