GENERAL INFO

Title: 000097661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 5 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: -1899.37940025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6666 -9.5619 0.1645 9.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0049 -126.3821 -117.9244 -9.9151 -0.6613 -3.8866

JOB |

Energies

Energy Value Units
SCF Done: -1899.37931583 Eh
Zero-point correction 0.228592 Eh
Thermal correction to Energy 0.247913 Eh
Thermal correction to Enthalpy 0.248857 Eh
Thermal correction to Gibbs Free Energy 0.179112 Eh
Sum of electronic and zero-point Energies -1899.150724 Eh
Sum of electronic and thermal Energies -1899.131403 Eh
Sum of electronic and thermal Enthalpies -1899.130459 Eh
Sum of electronic and thermal Free Energies -1899.200204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2743 9.0712 -2.6044 9.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0022 -119.3192 -121.1816 -10.3999 -2.8457 3.6304

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