GENERAL INFO

Title: 000255364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S
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: -1045.37104217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9452 -0.2100 0.7167 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1721 -110.4145 -94.7382 -0.5001 4.0491 -3.8237

JOB |

Energies

Energy Value Units
SCF Done: -1045.37095132 Eh
Zero-point correction 0.206007 Eh
Thermal correction to Energy 0.220468 Eh
Thermal correction to Enthalpy 0.221412 Eh
Thermal correction to Gibbs Free Energy 0.163794 Eh
Sum of electronic and zero-point Energies -1045.164944 Eh
Sum of electronic and thermal Energies -1045.150484 Eh
Sum of electronic and thermal Enthalpies -1045.149539 Eh
Sum of electronic and thermal Free Energies -1045.207158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9053 -0.0024 0.9006 3.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3883 -111.3004 -94.5356 -0.0136 3.2904 -0.0345

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