GENERAL INFO

Title: 000116354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -930.958123411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3357 3.0155 -0.0012 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1432 -85.4035 -88.7098 1.6517 -0.0161 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -930.958138856 Eh
Zero-point correction 0.173754 Eh
Thermal correction to Energy 0.186983 Eh
Thermal correction to Enthalpy 0.187927 Eh
Thermal correction to Gibbs Free Energy 0.131303 Eh
Sum of electronic and zero-point Energies -930.784384 Eh
Sum of electronic and thermal Energies -930.771156 Eh
Sum of electronic and thermal Enthalpies -930.770212 Eh
Sum of electronic and thermal Free Energies -930.826835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2496 3.0522 -0.0024 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2066 -84.8581 -88.7099 1.8207 -0.0084 0.0035

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