GENERAL INFO

Title: 000124914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -932.123095218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9947 2.9899 0.1239 3.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6152 -81.8006 -86.4521 -23.0141 0.9890 -1.2396

JOB |

Energies

Energy Value Units
SCF Done: -932.123109603 Eh
Zero-point correction 0.196413 Eh
Thermal correction to Energy 0.209780 Eh
Thermal correction to Enthalpy 0.210725 Eh
Thermal correction to Gibbs Free Energy 0.154961 Eh
Sum of electronic and zero-point Energies -931.926697 Eh
Sum of electronic and thermal Energies -931.913329 Eh
Sum of electronic and thermal Enthalpies -931.912385 Eh
Sum of electronic and thermal Free Energies -931.968149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0239 2.9394 0.4410 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2126 -79.8172 -86.7217 -21.5804 -1.4023 -1.4575

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