GENERAL INFO

Title: 000224674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130795
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: -1084.68117657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6530 -4.9772 -1.4889 5.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7836 -103.3584 -100.9720 -9.1859 -5.9116 6.2287

JOB |

Energies

Energy Value Units
SCF Done: -1084.68109859 Eh
Zero-point correction 0.235395 Eh
Thermal correction to Energy 0.252197 Eh
Thermal correction to Enthalpy 0.253141 Eh
Thermal correction to Gibbs Free Energy 0.189685 Eh
Sum of electronic and zero-point Energies -1084.445703 Eh
Sum of electronic and thermal Energies -1084.428902 Eh
Sum of electronic and thermal Enthalpies -1084.427957 Eh
Sum of electronic and thermal Free Energies -1084.491413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4299 5.2608 -0.6678 5.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4960 -100.0078 -103.1257 -10.4684 3.2459 -5.9864

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