GENERAL INFO

Title: 000246898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2S
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: -949.668261136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2651 1.7788 0.0008 2.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3430 -79.7381 -84.1395 4.3961 -0.0037 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -949.668273017 Eh
Zero-point correction 0.140797 Eh
Thermal correction to Energy 0.152197 Eh
Thermal correction to Enthalpy 0.153141 Eh
Thermal correction to Gibbs Free Energy 0.102700 Eh
Sum of electronic and zero-point Energies -949.527476 Eh
Sum of electronic and thermal Energies -949.516076 Eh
Sum of electronic and thermal Enthalpies -949.515132 Eh
Sum of electronic and thermal Free Energies -949.565573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3367 -1.6838 0.0003 2.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5075 -79.9951 -84.1398 5.4092 0.0009 -0.0020

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