GENERAL INFO

Title: 000142108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94372
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: -761.499411424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4381 3.3601 1.4090 6.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3961 -61.3585 -59.6533 4.3413 1.3682 -1.3471

JOB |

Energies

Energy Value Units
SCF Done: -761.499438566 Eh
Zero-point correction 0.143134 Eh
Thermal correction to Energy 0.152579 Eh
Thermal correction to Enthalpy 0.153523 Eh
Thermal correction to Gibbs Free Energy 0.105774 Eh
Sum of electronic and zero-point Energies -761.356305 Eh
Sum of electronic and thermal Energies -761.346859 Eh
Sum of electronic and thermal Enthalpies -761.345915 Eh
Sum of electronic and thermal Free Energies -761.393664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0408 2.4506 0.5916 6.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6425 -59.7437 -59.1675 1.4570 -0.2012 -0.5288

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