GENERAL INFO

Title: 000029861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21164
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: -893.110898101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4262 -2.6227 0.0017 2.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1075 -71.2348 -74.3684 -9.0117 0.0150 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -893.110902025 Eh
Zero-point correction 0.180481 Eh
Thermal correction to Energy 0.194269 Eh
Thermal correction to Enthalpy 0.195214 Eh
Thermal correction to Gibbs Free Energy 0.137966 Eh
Sum of electronic and zero-point Energies -892.930421 Eh
Sum of electronic and thermal Energies -892.916633 Eh
Sum of electronic and thermal Enthalpies -892.915688 Eh
Sum of electronic and thermal Free Energies -892.972936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3931 2.6404 0.0024 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6266 -71.2107 -74.3685 -9.8302 -0.0086 -0.0030

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