GENERAL INFO

Title: 000080941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -800.746431906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 1.4559 -0.3136 1.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5917 -64.8132 -65.6987 9.6510 -0.2260 0.2812

JOB |

Energies

Energy Value Units
SCF Done: -800.746401559 Eh
Zero-point correction 0.168483 Eh
Thermal correction to Energy 0.179915 Eh
Thermal correction to Enthalpy 0.180859 Eh
Thermal correction to Gibbs Free Energy 0.128844 Eh
Sum of electronic and zero-point Energies -800.577918 Eh
Sum of electronic and thermal Energies -800.566486 Eh
Sum of electronic and thermal Enthalpies -800.565542 Eh
Sum of electronic and thermal Free Energies -800.617558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2267 1.4882 0.0953 1.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6514 -64.3652 -65.6674 -9.4343 1.6883 -0.1701

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