GENERAL INFO

Title: 000227001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O3S
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: -1332.60872433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0595 4.3957 4.7048 7.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1018 -152.9595 -136.1568 -17.0866 11.0964 -3.0461

JOB |

Energies

Energy Value Units
SCF Done: -1332.60863826 Eh
Zero-point correction 0.333826 Eh
Thermal correction to Energy 0.357931 Eh
Thermal correction to Enthalpy 0.358875 Eh
Thermal correction to Gibbs Free Energy 0.275137 Eh
Sum of electronic and zero-point Energies -1332.274812 Eh
Sum of electronic and thermal Energies -1332.250707 Eh
Sum of electronic and thermal Enthalpies -1332.249763 Eh
Sum of electronic and thermal Free Energies -1332.333502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4371 3.9725 -4.8195 7.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0201 -149.6021 -137.2962 20.6599 9.9741 4.2814

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