GENERAL INFO

Title: 000037537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1298.14982069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1337 -0.7587 -0.3167 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5076 -130.0145 -135.9687 -5.6043 -4.1306 2.5751

JOB |

Energies

Energy Value Units
SCF Done: -1298.14986952 Eh
Zero-point correction 0.303718 Eh
Thermal correction to Energy 0.324187 Eh
Thermal correction to Enthalpy 0.325131 Eh
Thermal correction to Gibbs Free Energy 0.251127 Eh
Sum of electronic and zero-point Energies -1297.846151 Eh
Sum of electronic and thermal Energies -1297.825683 Eh
Sum of electronic and thermal Enthalpies -1297.824739 Eh
Sum of electronic and thermal Free Energies -1297.898743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1444 -0.7883 -0.0860 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6372 -128.6790 -136.9394 -6.4951 -1.9565 0.3758

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