GENERAL INFO

Title: 000292701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2S
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: -1087.72040425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 1.7229 0.0543 3.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9607 -103.9338 -114.3320 -2.6764 -1.0048 0.2437

JOB |

Energies

Energy Value Units
SCF Done: -1087.72043375 Eh
Zero-point correction 0.270604 Eh
Thermal correction to Energy 0.287445 Eh
Thermal correction to Enthalpy 0.288389 Eh
Thermal correction to Gibbs Free Energy 0.224513 Eh
Sum of electronic and zero-point Energies -1087.449829 Eh
Sum of electronic and thermal Energies -1087.432989 Eh
Sum of electronic and thermal Enthalpies -1087.432045 Eh
Sum of electronic and thermal Free Energies -1087.495921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1550 0.4096 -1.4882 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5796 -112.1455 -106.7666 0.0551 2.6129 -3.9263

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