GENERAL INFO

Title: 000125758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1008.24972907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3201 0.9253 -3.8091 4.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7436 -84.1157 -100.6632 -4.0957 -14.0506 4.7761

JOB |

Energies

Energy Value Units
SCF Done: -1008.24978574 Eh
Zero-point correction 0.210952 Eh
Thermal correction to Energy 0.223988 Eh
Thermal correction to Enthalpy 0.224932 Eh
Thermal correction to Gibbs Free Energy 0.169709 Eh
Sum of electronic and zero-point Energies -1008.038834 Eh
Sum of electronic and thermal Energies -1008.025798 Eh
Sum of electronic and thermal Enthalpies -1008.024853 Eh
Sum of electronic and thermal Free Energies -1008.080077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2199 1.4320 3.7102 4.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2876 -83.5205 -100.2552 10.9585 8.4295 -4.8693

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