GENERAL INFO

Title: 000112716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 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: -873.270757223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1667 3.9692 1.6872 5.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7205 -77.1310 -73.1038 -4.7446 0.9146 2.8135

JOB |

Energies

Energy Value Units
SCF Done: -873.270795103 Eh
Zero-point correction 0.194555 Eh
Thermal correction to Energy 0.208722 Eh
Thermal correction to Enthalpy 0.209667 Eh
Thermal correction to Gibbs Free Energy 0.151844 Eh
Sum of electronic and zero-point Energies -873.076240 Eh
Sum of electronic and thermal Energies -873.062073 Eh
Sum of electronic and thermal Enthalpies -873.061129 Eh
Sum of electronic and thermal Free Energies -873.118951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4644 3.9884 0.8482 5.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8119 -72.1717 -74.6176 -6.1685 3.4708 1.0691

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