GENERAL INFO

Title: 000045161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -1029.25905657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0596 0.3029 -1.1334 6.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6472 -103.0692 -93.1480 3.6592 1.7312 -2.5466

JOB |

Energies

Energy Value Units
SCF Done: -1029.25901968 Eh
Zero-point correction 0.218131 Eh
Thermal correction to Energy 0.232886 Eh
Thermal correction to Enthalpy 0.233830 Eh
Thermal correction to Gibbs Free Energy 0.172143 Eh
Sum of electronic and zero-point Energies -1029.040889 Eh
Sum of electronic and thermal Energies -1029.026133 Eh
Sum of electronic and thermal Enthalpies -1029.025189 Eh
Sum of electronic and thermal Free Energies -1029.086877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0694 -0.3521 -1.0649 6.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2744 -103.6840 -92.8169 4.5606 -2.1213 1.6698

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