GENERAL INFO

Title: 000105679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86672
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: -2310.37501125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7469 6.1651 -3.9737 8.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6372 -139.4500 -163.1298 17.2402 6.8595 7.3224

JOB |

Energies

Energy Value Units
SCF Done: -2310.37498799 Eh
Zero-point correction 0.190515 Eh
Thermal correction to Energy 0.215805 Eh
Thermal correction to Enthalpy 0.216749 Eh
Thermal correction to Gibbs Free Energy 0.134458 Eh
Sum of electronic and zero-point Energies -2310.184473 Eh
Sum of electronic and thermal Energies -2310.159183 Eh
Sum of electronic and thermal Enthalpies -2310.158239 Eh
Sum of electronic and thermal Free Energies -2310.240530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 -6.8989 4.0595 8.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2857 -131.0376 -163.9165 -8.1082 -4.9691 8.4771

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