GENERAL INFO

Title: 000100931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81149
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: -968.969765873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1887 0.3264 -1.5832 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8953 -91.7762 -86.0629 -8.8765 -0.1810 -2.7322

JOB |

Energies

Energy Value Units
SCF Done: -968.969742520 Eh
Zero-point correction 0.180220 Eh
Thermal correction to Energy 0.193241 Eh
Thermal correction to Enthalpy 0.194185 Eh
Thermal correction to Gibbs Free Energy 0.135714 Eh
Sum of electronic and zero-point Energies -968.789522 Eh
Sum of electronic and thermal Energies -968.776502 Eh
Sum of electronic and thermal Enthalpies -968.775558 Eh
Sum of electronic and thermal Free Energies -968.834029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 0.4650 1.5407 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6335 -91.4993 -86.6663 8.4474 -1.0942 3.3247

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