GENERAL INFO

Title: 000296496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO4S
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: -1028.40114363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3229 0.4852 -0.7829 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8567 -87.7619 -85.1363 -4.0436 5.9033 0.2892

JOB |

Energies

Energy Value Units
SCF Done: -1028.40107858 Eh
Zero-point correction 0.224150 Eh
Thermal correction to Energy 0.239493 Eh
Thermal correction to Enthalpy 0.240437 Eh
Thermal correction to Gibbs Free Energy 0.180407 Eh
Sum of electronic and zero-point Energies -1028.176929 Eh
Sum of electronic and thermal Energies -1028.161585 Eh
Sum of electronic and thermal Enthalpies -1028.160641 Eh
Sum of electronic and thermal Free Energies -1028.220671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2548 -1.0704 -0.1136 2.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6677 -87.3772 -86.8000 -8.3969 -0.7355 0.8505

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