GENERAL INFO

Title: 000053635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1049.66874743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 -2.6688 0.9574 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5284 -92.1159 -111.3631 -10.3565 10.3905 6.2996

JOB |

Energies

Energy Value Units
SCF Done: -1049.66872661 Eh
Zero-point correction 0.268309 Eh
Thermal correction to Energy 0.284190 Eh
Thermal correction to Enthalpy 0.285134 Eh
Thermal correction to Gibbs Free Energy 0.223723 Eh
Sum of electronic and zero-point Energies -1049.400418 Eh
Sum of electronic and thermal Energies -1049.384537 Eh
Sum of electronic and thermal Enthalpies -1049.383593 Eh
Sum of electronic and thermal Free Energies -1049.445004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2959 2.2993 1.3524 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1492 -86.3539 -113.6470 -5.7064 -11.3383 -1.0837

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