GENERAL INFO

Title: 000207104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 1 S 2
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: -1618.56099988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 1.3398 -0.5880 1.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5568 -158.3328 -132.3128 -17.5708 2.2947 4.2442

JOB |

Energies

Energy Value Units
SCF Done: -1618.56114102 Eh
Zero-point correction 0.338638 Eh
Thermal correction to Energy 0.360176 Eh
Thermal correction to Enthalpy 0.361120 Eh
Thermal correction to Gibbs Free Energy 0.286123 Eh
Sum of electronic and zero-point Energies -1618.222503 Eh
Sum of electronic and thermal Energies -1618.200965 Eh
Sum of electronic and thermal Enthalpies -1618.200021 Eh
Sum of electronic and thermal Free Energies -1618.275018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4929 1.1312 -1.2010 1.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6946 -134.9765 -148.1726 4.0666 -16.6402 6.8508

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