GENERAL INFO

Title: 000141208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -761.523152413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4452 -4.3711 -0.0007 6.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3023 -57.9794 -62.1413 -7.5758 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -761.523160799 Eh
Zero-point correction 0.140916 Eh
Thermal correction to Energy 0.151179 Eh
Thermal correction to Enthalpy 0.152123 Eh
Thermal correction to Gibbs Free Energy 0.104160 Eh
Sum of electronic and zero-point Energies -761.382244 Eh
Sum of electronic and thermal Energies -761.371982 Eh
Sum of electronic and thermal Enthalpies -761.371037 Eh
Sum of electronic and thermal Free Energies -761.419000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8349 3.8356 0.0007 6.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6595 -56.6277 -62.1412 5.7697 0.0006 -0.0003

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