GENERAL INFO

Title: 000103975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83350
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: -761.540135642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0495 -3.8910 0.5141 5.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8079 -55.9193 -62.8645 -6.4583 0.7088 0.7108

JOB |

Energies

Energy Value Units
SCF Done: -761.540115988 Eh
Zero-point correction 0.141525 Eh
Thermal correction to Energy 0.151434 Eh
Thermal correction to Enthalpy 0.152378 Eh
Thermal correction to Gibbs Free Energy 0.105918 Eh
Sum of electronic and zero-point Energies -761.398591 Eh
Sum of electronic and thermal Energies -761.388682 Eh
Sum of electronic and thermal Enthalpies -761.387738 Eh
Sum of electronic and thermal Free Energies -761.434198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8694 4.1021 -0.0546 5.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6264 -55.6695 -62.6552 6.7944 0.2756 1.0413

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