GENERAL INFO

Title: 000163401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 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: -762.692904234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7372 -3.0323 1.0603 3.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7553 -57.7746 -63.0683 -7.8704 3.2207 -2.5374

JOB |

Energies

Energy Value Units
SCF Done: -762.692990394 Eh
Zero-point correction 0.163413 Eh
Thermal correction to Energy 0.173805 Eh
Thermal correction to Enthalpy 0.174749 Eh
Thermal correction to Gibbs Free Energy 0.127031 Eh
Sum of electronic and zero-point Energies -762.529578 Eh
Sum of electronic and thermal Energies -762.519185 Eh
Sum of electronic and thermal Enthalpies -762.518241 Eh
Sum of electronic and thermal Free Energies -762.565959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 3.0312 1.2197 3.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0106 -58.7350 -62.8479 -8.8112 -3.8480 2.5465

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