GENERAL INFO

Title: 000054928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 O 1 S 2
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: -1387.76207724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9968 1.4285 4.2580 4.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2680 -109.7191 -108.2546 -18.2195 -3.9049 -2.5691

JOB |

Energies

Energy Value Units
SCF Done: -1387.76205819 Eh
Zero-point correction 0.259128 Eh
Thermal correction to Energy 0.275798 Eh
Thermal correction to Enthalpy 0.276742 Eh
Thermal correction to Gibbs Free Energy 0.213253 Eh
Sum of electronic and zero-point Energies -1387.502930 Eh
Sum of electronic and thermal Energies -1387.486260 Eh
Sum of electronic and thermal Enthalpies -1387.485316 Eh
Sum of electronic and thermal Free Energies -1387.548805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8453 -0.9125 -4.4636 4.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0178 -111.6072 -110.8737 16.5821 7.3924 -5.0396

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