GENERAL INFO

Title: 000168479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1066.61703356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8881 1.4146 0.2455 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9686 -85.8327 -96.6727 -16.3783 -7.4533 -9.7712

JOB |

Energies

Energy Value Units
SCF Done: -1066.61705366 Eh
Zero-point correction 0.229085 Eh
Thermal correction to Energy 0.246374 Eh
Thermal correction to Enthalpy 0.247318 Eh
Thermal correction to Gibbs Free Energy 0.182005 Eh
Sum of electronic and zero-point Energies -1066.387969 Eh
Sum of electronic and thermal Energies -1066.370680 Eh
Sum of electronic and thermal Enthalpies -1066.369736 Eh
Sum of electronic and thermal Free Energies -1066.435048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 1.5751 0.4501 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1279 -92.4387 -100.0544 -13.1863 -3.9972 -12.6694

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