GENERAL INFO

Title: 000048053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.63500518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4649 -0.3663 -0.7555 13.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8658 -93.8063 -123.5751 2.2282 -1.4027 -0.6973

JOB |

Energies

Energy Value Units
SCF Done: -1182.63497041 Eh
Zero-point correction 0.332710 Eh
Thermal correction to Energy 0.351315 Eh
Thermal correction to Enthalpy 0.352259 Eh
Thermal correction to Gibbs Free Energy 0.285618 Eh
Sum of electronic and zero-point Energies -1182.302261 Eh
Sum of electronic and thermal Energies -1182.283656 Eh
Sum of electronic and thermal Enthalpies -1182.282711 Eh
Sum of electronic and thermal Free Energies -1182.349352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1240 -2.2902 0.7727 13.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4464 -92.1640 -123.4534 -8.7755 -1.8158 1.0782

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