GENERAL INFO

Title: 000194764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 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: -1027.42039682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 -1.1048 -2.6151 3.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1274 -85.2645 -81.4623 -1.4268 -0.4421 4.2305

JOB |

Energies

Energy Value Units
SCF Done: -1027.42033788 Eh
Zero-point correction 0.202647 Eh
Thermal correction to Energy 0.218545 Eh
Thermal correction to Enthalpy 0.219489 Eh
Thermal correction to Gibbs Free Energy 0.158304 Eh
Sum of electronic and zero-point Energies -1027.217691 Eh
Sum of electronic and thermal Energies -1027.201793 Eh
Sum of electronic and thermal Enthalpies -1027.200849 Eh
Sum of electronic and thermal Free Energies -1027.262034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 -2.1199 -1.7444 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4649 -85.1880 -82.2594 1.3013 0.8762 4.1964

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