GENERAL INFO

Title: 000140982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.743738815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2292 2.5553 0.3380 4.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3737 -45.2988 -64.9486 -1.4102 0.2416 -0.3669

JOB |

Energies

Energy Value Units
SCF Done: -798.743732158 Eh
Zero-point correction 0.139925 Eh
Thermal correction to Energy 0.148451 Eh
Thermal correction to Enthalpy 0.149395 Eh
Thermal correction to Gibbs Free Energy 0.106464 Eh
Sum of electronic and zero-point Energies -798.603808 Eh
Sum of electronic and thermal Energies -798.595281 Eh
Sum of electronic and thermal Enthalpies -798.594337 Eh
Sum of electronic and thermal Free Energies -798.637268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -3.7367 0.3944 4.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1799 -44.5954 -64.9095 -0.9472 -0.4661 0.5752

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