GENERAL INFO

Title: 000020105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 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: -1102.60571665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2708 2.4413 -0.0710 2.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5416 -106.4674 -113.3341 3.8420 1.1156 0.2160

JOB |

Energies

Energy Value Units
SCF Done: -1102.60573667 Eh
Zero-point correction 0.318510 Eh
Thermal correction to Energy 0.338990 Eh
Thermal correction to Enthalpy 0.339935 Eh
Thermal correction to Gibbs Free Energy 0.267160 Eh
Sum of electronic and zero-point Energies -1102.287227 Eh
Sum of electronic and thermal Energies -1102.266746 Eh
Sum of electronic and thermal Enthalpies -1102.265802 Eh
Sum of electronic and thermal Free Energies -1102.338577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1753 -2.4866 0.1255 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4374 -105.7465 -113.2817 -3.1030 -1.5186 -0.0798

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