GENERAL INFO

Title: 000043784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 4 S 1
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: -1199.30012497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9354 1.0992 -5.8746 6.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4907 -109.4412 -111.8218 -7.9081 6.3300 -0.6637

JOB |

Energies

Energy Value Units
SCF Done: -1199.30010050 Eh
Zero-point correction 0.280344 Eh
Thermal correction to Energy 0.301123 Eh
Thermal correction to Enthalpy 0.302067 Eh
Thermal correction to Gibbs Free Energy 0.226380 Eh
Sum of electronic and zero-point Energies -1199.019757 Eh
Sum of electronic and thermal Energies -1198.998977 Eh
Sum of electronic and thermal Enthalpies -1198.998033 Eh
Sum of electronic and thermal Free Energies -1199.073721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 1.4148 5.8376 6.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5242 -107.4567 -112.7928 8.8523 6.3202 1.6021

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