GENERAL INFO

Title: 000059865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 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: -1221.53591802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 1.2256 -0.2159 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2899 -128.8646 -136.4478 1.4922 3.3255 -2.0122

JOB |

Energies

Energy Value Units
SCF Done: -1221.53594090 Eh
Zero-point correction 0.342646 Eh
Thermal correction to Energy 0.364405 Eh
Thermal correction to Enthalpy 0.365349 Eh
Thermal correction to Gibbs Free Energy 0.290377 Eh
Sum of electronic and zero-point Energies -1221.193295 Eh
Sum of electronic and thermal Energies -1221.171536 Eh
Sum of electronic and thermal Enthalpies -1221.170592 Eh
Sum of electronic and thermal Free Energies -1221.245564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9120 -1.2130 -0.1627 1.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5178 -128.4423 -136.5745 1.9526 -3.6076 1.6142

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