GENERAL INFO

Title: 000092638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 1 S 1
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: -1160.41157472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8113 1.1186 0.0687 3.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7490 -112.4648 -116.0258 0.7408 0.1943 -0.7145

JOB |

Energies

Energy Value Units
SCF Done: -1160.41148718 Eh
Zero-point correction 0.307151 Eh
Thermal correction to Energy 0.328305 Eh
Thermal correction to Enthalpy 0.329249 Eh
Thermal correction to Gibbs Free Energy 0.256227 Eh
Sum of electronic and zero-point Energies -1160.104337 Eh
Sum of electronic and thermal Energies -1160.083182 Eh
Sum of electronic and thermal Enthalpies -1160.082238 Eh
Sum of electronic and thermal Free Energies -1160.155261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9083 -0.8410 0.0178 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0189 -111.9323 -116.0671 -0.7509 -0.0399 0.0205

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