GENERAL INFO

Title: 000294889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S
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: -1123.91586828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2566 -0.0884 0.1107 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5497 -114.5508 -110.4929 -3.6594 -7.4340 0.2327

JOB |

Energies

Energy Value Units
SCF Done: -1123.91583347 Eh
Zero-point correction 0.264439 Eh
Thermal correction to Energy 0.282335 Eh
Thermal correction to Enthalpy 0.283279 Eh
Thermal correction to Gibbs Free Energy 0.215097 Eh
Sum of electronic and zero-point Energies -1123.651395 Eh
Sum of electronic and thermal Energies -1123.633498 Eh
Sum of electronic and thermal Enthalpies -1123.632554 Eh
Sum of electronic and thermal Free Energies -1123.700737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1087 -0.9770 0.0921 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1670 -109.1074 -111.3413 -9.2647 4.6733 -3.0501

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