GENERAL INFO

Title: 000179727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109926
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: -1045.06518593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 1.5665 0.2275 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4854 -94.8243 -99.7962 -3.3352 0.6082 -1.5088

JOB |

Energies

Energy Value Units
SCF Done: -1045.06514701 Eh
Zero-point correction 0.272997 Eh
Thermal correction to Energy 0.291007 Eh
Thermal correction to Enthalpy 0.291951 Eh
Thermal correction to Gibbs Free Energy 0.226178 Eh
Sum of electronic and zero-point Energies -1044.792150 Eh
Sum of electronic and thermal Energies -1044.774140 Eh
Sum of electronic and thermal Enthalpies -1044.773196 Eh
Sum of electronic and thermal Free Energies -1044.838969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 -1.6020 -0.1932 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2071 -94.6427 -99.7639 3.6937 -0.6898 -1.8232

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