GENERAL INFO

Title: 000226310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1043.98706411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7443 0.3965 2.8291 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8912 -89.0923 -100.9711 2.3651 16.4822 1.4098

JOB |

Energies

Energy Value Units
SCF Done: -1043.98708392 Eh
Zero-point correction 0.182657 Eh
Thermal correction to Energy 0.196949 Eh
Thermal correction to Enthalpy 0.197894 Eh
Thermal correction to Gibbs Free Energy 0.139884 Eh
Sum of electronic and zero-point Energies -1043.804427 Eh
Sum of electronic and thermal Energies -1043.790135 Eh
Sum of electronic and thermal Enthalpies -1043.789190 Eh
Sum of electronic and thermal Free Energies -1043.847200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6922 -0.4770 2.8665 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0968 -88.9629 -101.8424 2.6317 -15.2804 -1.0786

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