GENERAL INFO

Title: 000003547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -1255.06914730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2042 -5.2816 -0.7249 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4856 -131.8831 -129.0006 3.0865 -11.7665 -12.2929

JOB |

Energies

Energy Value Units
SCF Done: -1255.06913386 Eh
Zero-point correction 0.291575 Eh
Thermal correction to Energy 0.310220 Eh
Thermal correction to Enthalpy 0.311164 Eh
Thermal correction to Gibbs Free Energy 0.243807 Eh
Sum of electronic and zero-point Energies -1254.777559 Eh
Sum of electronic and thermal Energies -1254.758914 Eh
Sum of electronic and thermal Enthalpies -1254.757970 Eh
Sum of electronic and thermal Free Energies -1254.825327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5191 1.8651 -5.3722 6.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5963 -132.8371 -128.0070 12.6970 4.7203 9.6334

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