GENERAL INFO

Title: 000157252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1181.20096336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5511 -1.2792 -2.7880 7.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1553 -117.2361 -120.6367 -0.4726 3.2592 -5.0442

JOB |

Energies

Energy Value Units
SCF Done: -1181.20096327 Eh
Zero-point correction 0.309024 Eh
Thermal correction to Energy 0.327887 Eh
Thermal correction to Enthalpy 0.328831 Eh
Thermal correction to Gibbs Free Energy 0.259107 Eh
Sum of electronic and zero-point Energies -1180.891940 Eh
Sum of electronic and thermal Energies -1180.873077 Eh
Sum of electronic and thermal Enthalpies -1180.872132 Eh
Sum of electronic and thermal Free Energies -1180.941856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5675 -5.9420 3.2265 7.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2038 -104.8376 -121.8395 -7.1968 5.7973 -1.1451

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