GENERAL INFO

Title: 000285296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O3S
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: -1201.31118672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5818 -0.2082 -1.4679 3.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4393 -112.4670 -111.0227 2.3291 7.5151 6.5869

JOB |

Energies

Energy Value Units
SCF Done: -1201.31114209 Eh
Zero-point correction 0.307758 Eh
Thermal correction to Energy 0.329074 Eh
Thermal correction to Enthalpy 0.330018 Eh
Thermal correction to Gibbs Free Energy 0.256298 Eh
Sum of electronic and zero-point Energies -1201.003384 Eh
Sum of electronic and thermal Energies -1200.982068 Eh
Sum of electronic and thermal Enthalpies -1200.981124 Eh
Sum of electronic and thermal Free Energies -1201.054844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6848 -0.8035 -0.9002 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8377 -102.9334 -118.5645 4.9132 2.6667 -0.3277

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