GENERAL INFO

Title: 000277891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.38930920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5970 4.7253 -2.6296 5.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9255 -112.0214 -103.5704 5.2528 4.4516 7.6306

JOB |

Energies

Energy Value Units
SCF Done: -1084.38925085 Eh
Zero-point correction 0.227645 Eh
Thermal correction to Energy 0.245798 Eh
Thermal correction to Enthalpy 0.246742 Eh
Thermal correction to Gibbs Free Energy 0.178045 Eh
Sum of electronic and zero-point Energies -1084.161606 Eh
Sum of electronic and thermal Energies -1084.143453 Eh
Sum of electronic and thermal Enthalpies -1084.142509 Eh
Sum of electronic and thermal Free Energies -1084.211206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 4.4488 -3.0494 5.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3839 -110.4336 -105.3587 4.6638 3.6940 8.0512

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