GENERAL INFO

Title: 000178964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1331.53644753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 -2.4488 -0.0017 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5084 -139.5921 -123.9324 -4.3903 -4.7708 5.5988

JOB |

Energies

Energy Value Units
SCF Done: -1331.53632468 Eh
Zero-point correction 0.313254 Eh
Thermal correction to Energy 0.335676 Eh
Thermal correction to Enthalpy 0.336620 Eh
Thermal correction to Gibbs Free Energy 0.260827 Eh
Sum of electronic and zero-point Energies -1331.223071 Eh
Sum of electronic and thermal Energies -1331.200649 Eh
Sum of electronic and thermal Enthalpies -1331.199705 Eh
Sum of electronic and thermal Free Energies -1331.275497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2830 -2.4589 -0.2347 2.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9083 -138.8497 -125.4469 4.6734 -4.6450 -7.1533

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