GENERAL INFO

Title: 000179726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1045.06789833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 1.2076 -0.7424 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2147 -98.5307 -99.2691 -2.4763 2.0337 -0.8377

JOB |

Energies

Energy Value Units
SCF Done: -1045.06788381 Eh
Zero-point correction 0.272124 Eh
Thermal correction to Energy 0.289990 Eh
Thermal correction to Enthalpy 0.290935 Eh
Thermal correction to Gibbs Free Energy 0.226480 Eh
Sum of electronic and zero-point Energies -1044.795759 Eh
Sum of electronic and thermal Energies -1044.777893 Eh
Sum of electronic and thermal Enthalpies -1044.776949 Eh
Sum of electronic and thermal Free Energies -1044.841404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1622 -1.5587 0.2513 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3370 -97.5053 -99.6514 3.6412 -1.2891 -0.8773

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