GENERAL INFO

Title: 000257153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2S
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: -875.946807224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1796 1.9813 -1.0578 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9852 -77.2176 -76.3406 -1.7236 4.6765 1.1263

JOB |

Energies

Energy Value Units
SCF Done: -875.946778084 Eh
Zero-point correction 0.174289 Eh
Thermal correction to Energy 0.185969 Eh
Thermal correction to Enthalpy 0.186913 Eh
Thermal correction to Gibbs Free Energy 0.136231 Eh
Sum of electronic and zero-point Energies -875.772490 Eh
Sum of electronic and thermal Energies -875.760809 Eh
Sum of electronic and thermal Enthalpies -875.759865 Eh
Sum of electronic and thermal Free Energies -875.810547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2583 -1.6833 1.3644 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1802 -77.5075 -76.5317 0.5476 -4.9004 1.5508

Report data Creative Commons License
This HTML file Creative Commons License