GENERAL INFO

Title: 000295798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2S
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: -1332.59506456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2388 4.9329 0.0978 5.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9769 -149.9270 -136.7641 -12.0196 0.4364 0.4796

JOB |

Energies

Energy Value Units
SCF Done: -1332.59501540 Eh
Zero-point correction 0.323443 Eh
Thermal correction to Energy 0.346109 Eh
Thermal correction to Enthalpy 0.347054 Eh
Thermal correction to Gibbs Free Energy 0.267294 Eh
Sum of electronic and zero-point Energies -1332.271573 Eh
Sum of electronic and thermal Energies -1332.248906 Eh
Sum of electronic and thermal Enthalpies -1332.247962 Eh
Sum of electronic and thermal Free Energies -1332.327721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9818 -4.5199 -0.1764 5.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1879 -151.1119 -136.9604 -5.0241 0.0709 -2.1333

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