GENERAL INFO

Title: 000206252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124148
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: -1045.17605345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 1.8163 3.6101 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5612 -104.7051 -101.8565 0.0875 -4.2749 -5.5701

JOB |

Energies

Energy Value Units
SCF Done: -1045.17604451 Eh
Zero-point correction 0.204966 Eh
Thermal correction to Energy 0.219565 Eh
Thermal correction to Enthalpy 0.220509 Eh
Thermal correction to Gibbs Free Energy 0.164045 Eh
Sum of electronic and zero-point Energies -1044.971079 Eh
Sum of electronic and thermal Energies -1044.956479 Eh
Sum of electronic and thermal Enthalpies -1044.955535 Eh
Sum of electronic and thermal Free Energies -1045.011999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6394 2.0008 -3.5174 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9784 -104.7462 -100.5450 -0.8616 -3.4563 4.8671

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