GENERAL INFO

Title: 000152072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 6 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: -2427.26701458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 -2.0733 -3.6968 4.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4229 -183.5935 -200.2924 14.2524 5.4873 -14.9888

JOB |

Energies

Energy Value Units
SCF Done: -2427.26702850 Eh
Zero-point correction 0.309556 Eh
Thermal correction to Energy 0.339460 Eh
Thermal correction to Enthalpy 0.340405 Eh
Thermal correction to Gibbs Free Energy 0.243969 Eh
Sum of electronic and zero-point Energies -2426.957472 Eh
Sum of electronic and thermal Energies -2426.927568 Eh
Sum of electronic and thermal Enthalpies -2426.926624 Eh
Sum of electronic and thermal Free Energies -2427.023059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1127 -2.3091 3.6857 4.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8036 -181.5518 -200.8702 -17.5806 6.7606 14.7903

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