GENERAL INFO

Title: 000206255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124145
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: -1123.67690576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 -2.3551 3.5356 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2782 -116.2274 -114.9575 -6.9273 -0.3590 7.4231

JOB |

Energies

Energy Value Units
SCF Done: -1123.67683467 Eh
Zero-point correction 0.260369 Eh
Thermal correction to Energy 0.277825 Eh
Thermal correction to Enthalpy 0.278769 Eh
Thermal correction to Gibbs Free Energy 0.215675 Eh
Sum of electronic and zero-point Energies -1123.416465 Eh
Sum of electronic and thermal Energies -1123.399010 Eh
Sum of electronic and thermal Enthalpies -1123.398066 Eh
Sum of electronic and thermal Free Energies -1123.461159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8821 -2.8490 -3.2590 4.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8027 -115.4136 -112.7003 10.1376 0.3368 -6.4075

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