GENERAL INFO

Title: 000148636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -819.121564356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1388 5.6514 0.8131 6.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8909 -77.4541 -67.5428 5.2599 0.2456 -1.0632

JOB |

Energies

Energy Value Units
SCF Done: -819.121516957 Eh
Zero-point correction 0.198209 Eh
Thermal correction to Energy 0.211441 Eh
Thermal correction to Enthalpy 0.212386 Eh
Thermal correction to Gibbs Free Energy 0.157941 Eh
Sum of electronic and zero-point Energies -818.923308 Eh
Sum of electronic and thermal Energies -818.910076 Eh
Sum of electronic and thermal Enthalpies -818.909131 Eh
Sum of electronic and thermal Free Energies -818.963576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3147 -5.7647 1.4896 6.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0909 -78.0757 -67.7099 2.7498 -0.2120 1.7943

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