GENERAL INFO

Title: 000188626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 5 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: -1297.64855920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7283 -0.9432 3.7450 4.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0137 -116.0338 -122.7960 -1.7919 -7.4046 -1.3469

JOB |

Energies

Energy Value Units
SCF Done: -1297.64858555 Eh
Zero-point correction 0.324057 Eh
Thermal correction to Energy 0.347475 Eh
Thermal correction to Enthalpy 0.348419 Eh
Thermal correction to Gibbs Free Energy 0.265288 Eh
Sum of electronic and zero-point Energies -1297.324529 Eh
Sum of electronic and thermal Energies -1297.301111 Eh
Sum of electronic and thermal Enthalpies -1297.300166 Eh
Sum of electronic and thermal Free Energies -1297.383298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 -0.4707 3.7483 4.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7620 -118.1830 -120.5226 -5.2090 6.4337 3.8743

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