GENERAL INFO

Title: 000247471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2S
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: -990.110793645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 -2.8523 1.0222 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3810 -87.0144 -95.4511 14.8837 -9.4536 -1.7949

JOB |

Energies

Energy Value Units
SCF Done: -990.110804755 Eh
Zero-point correction 0.189165 Eh
Thermal correction to Energy 0.204043 Eh
Thermal correction to Enthalpy 0.204987 Eh
Thermal correction to Gibbs Free Energy 0.144485 Eh
Sum of electronic and zero-point Energies -989.921639 Eh
Sum of electronic and thermal Energies -989.906762 Eh
Sum of electronic and thermal Enthalpies -989.905817 Eh
Sum of electronic and thermal Free Energies -989.966320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 2.7776 -1.2082 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4789 -88.9494 -93.2515 17.8328 -3.8627 -4.2877

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