GENERAL INFO

Title: 000117412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -992.240293427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5750 0.1121 0.6749 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8966 -84.8399 -98.7018 9.1488 -0.8360 5.5796

JOB |

Energies

Energy Value Units
SCF Done: -992.240321764 Eh
Zero-point correction 0.220320 Eh
Thermal correction to Energy 0.234756 Eh
Thermal correction to Enthalpy 0.235701 Eh
Thermal correction to Gibbs Free Energy 0.178616 Eh
Sum of electronic and zero-point Energies -992.020002 Eh
Sum of electronic and thermal Energies -992.005565 Eh
Sum of electronic and thermal Enthalpies -992.004621 Eh
Sum of electronic and thermal Free Energies -992.061706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5510 0.8806 -0.0908 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1370 -81.9389 -99.8794 -5.4889 0.4376 -2.1594

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