GENERAL INFO

Title: 000126147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 2 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: -1083.34819312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2440 -1.5997 -2.1551 9.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1518 -94.6552 -107.8117 -10.6557 3.0616 0.7273

JOB |

Energies

Energy Value Units
SCF Done: -1083.34820097 Eh
Zero-point correction 0.211068 Eh
Thermal correction to Energy 0.226652 Eh
Thermal correction to Enthalpy 0.227596 Eh
Thermal correction to Gibbs Free Energy 0.164533 Eh
Sum of electronic and zero-point Energies -1083.137133 Eh
Sum of electronic and thermal Energies -1083.121549 Eh
Sum of electronic and thermal Enthalpies -1083.120605 Eh
Sum of electronic and thermal Free Energies -1083.183668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1747 1.6640 2.3900 9.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4179 -95.8806 -107.7408 12.6773 -1.6760 1.4923

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