GENERAL INFO

Title: 000294593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2S
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: -1125.06297385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7823 0.1300 1.0608 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7470 -99.6350 -111.6155 -4.2319 -12.8715 -0.2124

JOB |

Energies

Energy Value Units
SCF Done: -1125.06290531 Eh
Zero-point correction 0.284589 Eh
Thermal correction to Energy 0.303394 Eh
Thermal correction to Enthalpy 0.304338 Eh
Thermal correction to Gibbs Free Energy 0.235668 Eh
Sum of electronic and zero-point Energies -1124.778316 Eh
Sum of electronic and thermal Energies -1124.759511 Eh
Sum of electronic and thermal Enthalpies -1124.758567 Eh
Sum of electronic and thermal Free Energies -1124.827238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 0.2954 0.9811 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8660 -99.2168 -112.4270 -3.3951 -13.2820 -0.3605

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