GENERAL INFO

Title: 000284381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -951.872867550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 -7.3387 -1.8037 7.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8247 -90.4602 -94.3138 7.9264 3.3489 -2.6034

JOB |

Energies

Energy Value Units
SCF Done: -951.872865096 Eh
Zero-point correction 0.185052 Eh
Thermal correction to Energy 0.197419 Eh
Thermal correction to Enthalpy 0.198363 Eh
Thermal correction to Gibbs Free Energy 0.147056 Eh
Sum of electronic and zero-point Energies -951.687813 Eh
Sum of electronic and thermal Energies -951.675446 Eh
Sum of electronic and thermal Enthalpies -951.674502 Eh
Sum of electronic and thermal Free Energies -951.725809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3447 -7.3937 -1.6223 7.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5355 -88.2011 -93.8146 7.1370 3.6327 -1.8179

Report data Creative Commons License
This HTML file Creative Commons License