GENERAL INFO

Title: 000146719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 2 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: -874.709534743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7482 -0.1604 -1.6886 1.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0685 -68.0504 -76.7709 -0.3542 0.2368 0.2819

JOB |

Energies

Energy Value Units
SCF Done: -874.709531089 Eh
Zero-point correction 0.151297 Eh
Thermal correction to Energy 0.162652 Eh
Thermal correction to Enthalpy 0.163596 Eh
Thermal correction to Gibbs Free Energy 0.111875 Eh
Sum of electronic and zero-point Energies -874.558234 Eh
Sum of electronic and thermal Energies -874.546879 Eh
Sum of electronic and thermal Enthalpies -874.545935 Eh
Sum of electronic and thermal Free Energies -874.597656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7446 0.5367 1.6108 1.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0365 -69.3880 -75.0413 0.7769 0.1819 -3.0379

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