GENERAL INFO

Title: 000097187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63748
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: -892.952153597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5882 -3.4385 -0.7010 8.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3821 -71.0328 -77.9058 -4.0782 0.9184 -3.8344

JOB |

Energies

Energy Value Units
SCF Done: -892.952152308 Eh
Zero-point correction 0.179812 Eh
Thermal correction to Energy 0.192669 Eh
Thermal correction to Enthalpy 0.193613 Eh
Thermal correction to Gibbs Free Energy 0.141652 Eh
Sum of electronic and zero-point Energies -892.772340 Eh
Sum of electronic and thermal Energies -892.759483 Eh
Sum of electronic and thermal Enthalpies -892.758539 Eh
Sum of electronic and thermal Free Energies -892.810500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2983 0.7386 -0.7020 8.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3552 -69.9680 -77.8152 1.5659 0.4210 3.9916

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