GENERAL INFO

Title: 000058043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1201.19078925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7200 1.4815 0.6644 2.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7345 -99.2460 -119.6822 -3.7879 -17.4811 0.2741

JOB |

Energies

Energy Value Units
SCF Done: -1201.19076780 Eh
Zero-point correction 0.297087 Eh
Thermal correction to Energy 0.317226 Eh
Thermal correction to Enthalpy 0.318170 Eh
Thermal correction to Gibbs Free Energy 0.246544 Eh
Sum of electronic and zero-point Energies -1200.893681 Eh
Sum of electronic and thermal Energies -1200.873542 Eh
Sum of electronic and thermal Enthalpies -1200.872597 Eh
Sum of electronic and thermal Free Energies -1200.944224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1831 0.6572 0.6320 2.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3659 -100.5684 -117.6251 7.1260 -15.2203 8.1203

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