GENERAL INFO

Title: 000004363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1160.03509655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 -0.4661 0.6007 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6662 -101.5432 -101.8686 -5.5851 22.6354 -1.0502

JOB |

Energies

Energy Value Units
SCF Done: -1160.03515155 Eh
Zero-point correction 0.253018 Eh
Thermal correction to Energy 0.272201 Eh
Thermal correction to Enthalpy 0.273145 Eh
Thermal correction to Gibbs Free Energy 0.201826 Eh
Sum of electronic and zero-point Energies -1159.782133 Eh
Sum of electronic and thermal Energies -1159.762951 Eh
Sum of electronic and thermal Enthalpies -1159.762006 Eh
Sum of electronic and thermal Free Energies -1159.833325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 1.3472 0.7034 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2459 -107.0002 -103.4154 -10.2201 -22.0854 -6.1080

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