GENERAL INFO

Title: 000005503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 3 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: -1332.60762101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 4.7412 2.1920 5.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3397 -137.7788 -127.2184 -20.5521 3.0886 -8.0099

JOB |

Energies

Energy Value Units
SCF Done: -1332.60757907 Eh
Zero-point correction 0.337897 Eh
Thermal correction to Energy 0.360293 Eh
Thermal correction to Enthalpy 0.361237 Eh
Thermal correction to Gibbs Free Energy 0.282092 Eh
Sum of electronic and zero-point Energies -1332.269683 Eh
Sum of electronic and thermal Energies -1332.247286 Eh
Sum of electronic and thermal Enthalpies -1332.246342 Eh
Sum of electronic and thermal Free Energies -1332.325488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 4.0259 -3.3504 5.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7379 -133.6900 -132.9096 20.6453 -3.2171 9.0259

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