GENERAL INFO

Title: 000101003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -968.983951169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5058 -0.5807 -1.0231 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4894 -86.2350 -87.2283 -6.2965 0.1261 1.0713

JOB |

Energies

Energy Value Units
SCF Done: -968.983922422 Eh
Zero-point correction 0.179355 Eh
Thermal correction to Energy 0.192548 Eh
Thermal correction to Enthalpy 0.193492 Eh
Thermal correction to Gibbs Free Energy 0.136030 Eh
Sum of electronic and zero-point Energies -968.804567 Eh
Sum of electronic and thermal Energies -968.791375 Eh
Sum of electronic and thermal Enthalpies -968.790430 Eh
Sum of electronic and thermal Free Energies -968.847892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 -0.8292 0.8359 1.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3349 -85.6873 -87.7332 5.8269 1.5997 -0.8512

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