GENERAL INFO

Title: 000131211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 6 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: -1349.44282563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0212 -1.7689 2.7087 3.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5325 -125.3665 -131.5120 1.3650 10.5936 -0.5557

JOB |

Energies

Energy Value Units
SCF Done: -1349.44279804 Eh
Zero-point correction 0.284153 Eh
Thermal correction to Energy 0.306911 Eh
Thermal correction to Enthalpy 0.307855 Eh
Thermal correction to Gibbs Free Energy 0.228625 Eh
Sum of electronic and zero-point Energies -1349.158645 Eh
Sum of electronic and thermal Energies -1349.135887 Eh
Sum of electronic and thermal Enthalpies -1349.134943 Eh
Sum of electronic and thermal Free Energies -1349.214173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3092 1.8229 -0.5263 3.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3542 -127.3342 -124.3740 -10.9193 2.2641 -5.6615

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