GENERAL INFO

Title: 000192597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1236.14665851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2748 -2.2311 -0.9918 4.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3653 -123.3709 -114.4414 8.0554 -4.4242 -0.0943

JOB |

Energies

Energy Value Units
SCF Done: -1236.14672699 Eh
Zero-point correction 0.267424 Eh
Thermal correction to Energy 0.285678 Eh
Thermal correction to Enthalpy 0.286623 Eh
Thermal correction to Gibbs Free Energy 0.221851 Eh
Sum of electronic and zero-point Energies -1235.879303 Eh
Sum of electronic and thermal Energies -1235.861049 Eh
Sum of electronic and thermal Enthalpies -1235.860104 Eh
Sum of electronic and thermal Free Energies -1235.924876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0506 2.7614 0.4517 4.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7425 -122.0710 -114.1116 -6.2544 5.1525 0.4048

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