GENERAL INFO

Title: 000071140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1087.74470318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9223 -2.0079 -0.2418 3.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3049 -97.4214 -117.3972 8.2670 1.3333 -0.0727

JOB |

Energies

Energy Value Units
SCF Done: -1087.74470273 Eh
Zero-point correction 0.275883 Eh
Thermal correction to Energy 0.291315 Eh
Thermal correction to Enthalpy 0.292259 Eh
Thermal correction to Gibbs Free Energy 0.233733 Eh
Sum of electronic and zero-point Energies -1087.468820 Eh
Sum of electronic and thermal Energies -1087.453388 Eh
Sum of electronic and thermal Enthalpies -1087.452443 Eh
Sum of electronic and thermal Free Energies -1087.510970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0236 1.8568 0.1992 3.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4592 -97.9712 -117.4255 -9.6061 -1.2024 -0.3677

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