GENERAL INFO

Title: 000172260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2 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: -893.155436005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8447 -1.7254 3.2497 4.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8081 -74.4965 -83.3654 -1.9723 -7.7073 1.0542

JOB |

Energies

Energy Value Units
SCF Done: -893.155496437 Eh
Zero-point correction 0.182163 Eh
Thermal correction to Energy 0.196467 Eh
Thermal correction to Enthalpy 0.197412 Eh
Thermal correction to Gibbs Free Energy 0.139976 Eh
Sum of electronic and zero-point Energies -892.973334 Eh
Sum of electronic and thermal Energies -892.959029 Eh
Sum of electronic and thermal Enthalpies -892.958085 Eh
Sum of electronic and thermal Free Energies -893.015520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2511 2.3922 2.4788 4.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0231 -78.6877 -75.9078 -7.4626 -3.8183 -1.3756

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