GENERAL INFO

Title: 000052896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33661
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: -1008.25169845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 0.9906 -1.4116 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9860 -95.3801 -96.0584 4.7113 4.8761 1.8658

JOB |

Energies

Energy Value Units
SCF Done: -1008.25170290 Eh
Zero-point correction 0.209349 Eh
Thermal correction to Energy 0.223620 Eh
Thermal correction to Enthalpy 0.224564 Eh
Thermal correction to Gibbs Free Energy 0.164119 Eh
Sum of electronic and zero-point Energies -1008.042354 Eh
Sum of electronic and thermal Energies -1008.028083 Eh
Sum of electronic and thermal Enthalpies -1008.027139 Eh
Sum of electronic and thermal Free Energies -1008.087584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1282 1.6873 -0.3346 1.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2482 -97.1657 -93.7003 -1.8568 7.1332 -0.0395

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