GENERAL INFO

Title: 000095801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1144.52722230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7420 -3.7877 0.2894 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6215 -118.0867 -113.2606 3.9717 3.1954 -1.1758

JOB |

Energies

Energy Value Units
SCF Done: -1144.52721851 Eh
Zero-point correction 0.255715 Eh
Thermal correction to Energy 0.272718 Eh
Thermal correction to Enthalpy 0.273663 Eh
Thermal correction to Gibbs Free Energy 0.207246 Eh
Sum of electronic and zero-point Energies -1144.271503 Eh
Sum of electronic and thermal Energies -1144.254500 Eh
Sum of electronic and thermal Enthalpies -1144.253556 Eh
Sum of electronic and thermal Free Energies -1144.319972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9192 -3.5933 -0.7211 4.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2697 -119.4717 -113.1278 -2.0557 2.5668 0.6030

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