GENERAL INFO

Title: 000114291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1262.60072702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1747 2.5911 -0.0771 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4050 -82.4011 -125.9170 -23.8248 -6.0152 10.9627

JOB |

Energies

Energy Value Units
SCF Done: -1262.60067564 Eh
Zero-point correction 0.341436 Eh
Thermal correction to Energy 0.362124 Eh
Thermal correction to Enthalpy 0.363068 Eh
Thermal correction to Gibbs Free Energy 0.290003 Eh
Sum of electronic and zero-point Energies -1262.259240 Eh
Sum of electronic and thermal Energies -1262.238552 Eh
Sum of electronic and thermal Enthalpies -1262.237608 Eh
Sum of electronic and thermal Free Energies -1262.310673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0999 -2.6424 -0.5588 2.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6951 -96.8024 -127.1113 -18.7955 6.4391 -6.0063

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