GENERAL INFO

Title: 000210993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
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: -1083.38215495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7917 2.0486 1.3541 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9453 -96.1168 -102.9224 -10.5810 9.8147 1.2937

JOB |

Energies

Energy Value Units
SCF Done: -1083.38214696 Eh
Zero-point correction 0.211818 Eh
Thermal correction to Energy 0.227059 Eh
Thermal correction to Enthalpy 0.228003 Eh
Thermal correction to Gibbs Free Energy 0.169152 Eh
Sum of electronic and zero-point Energies -1083.170329 Eh
Sum of electronic and thermal Energies -1083.155088 Eh
Sum of electronic and thermal Enthalpies -1083.154144 Eh
Sum of electronic and thermal Free Energies -1083.212995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7308 -2.1773 -1.2266 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0326 -96.5565 -103.3339 9.1996 -9.6917 1.6058

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