GENERAL INFO

Title: 000004293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4 S 4
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: -2349.93799150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 -7.1557 -1.7913 7.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0035 -149.1770 -142.4324 -3.7149 -3.7092 -8.5907

JOB |

Energies

Energy Value Units
SCF Done: -2349.93788436 Eh
Zero-point correction 0.184295 Eh
Thermal correction to Energy 0.205714 Eh
Thermal correction to Enthalpy 0.206658 Eh
Thermal correction to Gibbs Free Energy 0.130836 Eh
Sum of electronic and zero-point Energies -2349.753590 Eh
Sum of electronic and thermal Energies -2349.732171 Eh
Sum of electronic and thermal Enthalpies -2349.731226 Eh
Sum of electronic and thermal Free Energies -2349.807049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8104 7.0135 -2.5365 7.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0367 -147.0774 -144.1902 -1.7986 5.7461 7.9506

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