GENERAL INFO

Title: 000065595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -1278.49334718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 -5.1980 -2.2885 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5606 -127.2039 -135.3528 11.8856 2.5854 -1.7829

JOB |

Energies

Energy Value Units
SCF Done: -1278.49327534 Eh
Zero-point correction 0.332405 Eh
Thermal correction to Energy 0.352355 Eh
Thermal correction to Enthalpy 0.353299 Eh
Thermal correction to Gibbs Free Energy 0.282011 Eh
Sum of electronic and zero-point Energies -1278.160870 Eh
Sum of electronic and thermal Energies -1278.140921 Eh
Sum of electronic and thermal Enthalpies -1278.139976 Eh
Sum of electronic and thermal Free Energies -1278.211264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1656 5.4178 1.8358 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6144 -125.6925 -135.2004 -12.0577 -1.9230 -2.4154

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