GENERAL INFO

Title: 000058579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1012.81012557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5296 -2.5278 0.4307 2.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5802 -98.9997 -108.3171 11.3110 -8.0325 0.6598

JOB |

Energies

Energy Value Units
SCF Done: -1012.81010662 Eh
Zero-point correction 0.283245 Eh
Thermal correction to Energy 0.300001 Eh
Thermal correction to Enthalpy 0.300945 Eh
Thermal correction to Gibbs Free Energy 0.236431 Eh
Sum of electronic and zero-point Energies -1012.526862 Eh
Sum of electronic and thermal Energies -1012.510106 Eh
Sum of electronic and thermal Enthalpies -1012.509161 Eh
Sum of electronic and thermal Free Energies -1012.573676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 2.6397 -0.7278 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9179 -101.6238 -108.3731 -9.3675 9.4313 0.9254

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