GENERAL INFO

Title: 000291251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4S
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: -1026.24362901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 -1.0017 -2.8822 3.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4531 -78.3867 -83.8366 -6.1957 3.3218 -5.7920

JOB |

Energies

Energy Value Units
SCF Done: -1026.24355851 Eh
Zero-point correction 0.177702 Eh
Thermal correction to Energy 0.192884 Eh
Thermal correction to Enthalpy 0.193828 Eh
Thermal correction to Gibbs Free Energy 0.133820 Eh
Sum of electronic and zero-point Energies -1026.065857 Eh
Sum of electronic and thermal Energies -1026.050674 Eh
Sum of electronic and thermal Enthalpies -1026.049730 Eh
Sum of electronic and thermal Free Energies -1026.109739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -0.9349 2.9006 3.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5874 -83.5538 -83.1555 7.0810 5.6171 3.9489

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