GENERAL INFO

Title: 000170111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1196.70444195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -1.2060 3.4639 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0374 -105.6504 -116.0867 -6.0823 4.2221 -3.5732

JOB |

Energies

Energy Value Units
SCF Done: -1196.70439381 Eh
Zero-point correction 0.234344 Eh
Thermal correction to Energy 0.252475 Eh
Thermal correction to Enthalpy 0.253419 Eh
Thermal correction to Gibbs Free Energy 0.186326 Eh
Sum of electronic and zero-point Energies -1196.470050 Eh
Sum of electronic and thermal Energies -1196.451919 Eh
Sum of electronic and thermal Enthalpies -1196.450975 Eh
Sum of electronic and thermal Free Energies -1196.518068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 3.0565 -2.0277 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8709 -105.3602 -115.8457 6.4048 -0.9101 3.4800

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