GENERAL INFO

Title: 000125932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 7 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: -1252.67430869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1515 -0.9034 -4.7698 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5709 -94.5639 -109.3588 -3.8529 -6.5465 1.0250

JOB |

Energies

Energy Value Units
SCF Done: -1252.67435447 Eh
Zero-point correction 0.211338 Eh
Thermal correction to Energy 0.230758 Eh
Thermal correction to Enthalpy 0.231702 Eh
Thermal correction to Gibbs Free Energy 0.158289 Eh
Sum of electronic and zero-point Energies -1252.463016 Eh
Sum of electronic and thermal Energies -1252.443597 Eh
Sum of electronic and thermal Enthalpies -1252.442652 Eh
Sum of electronic and thermal Free Energies -1252.516066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5136 -0.3721 4.5842 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4431 -95.1750 -107.0318 3.0723 -5.7308 -2.5984

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