GENERAL INFO

Title: 000295846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2OS
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: -1162.88245678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5491 2.1691 0.5133 4.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3737 -122.0106 -114.8924 -11.5470 -3.2525 -3.2442

JOB |

Energies

Energy Value Units
SCF Done: -1162.88242068 Eh
Zero-point correction 0.275257 Eh
Thermal correction to Energy 0.293869 Eh
Thermal correction to Enthalpy 0.294814 Eh
Thermal correction to Gibbs Free Energy 0.224074 Eh
Sum of electronic and zero-point Energies -1162.607164 Eh
Sum of electronic and thermal Energies -1162.588551 Eh
Sum of electronic and thermal Enthalpies -1162.587607 Eh
Sum of electronic and thermal Free Energies -1162.658347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4936 2.1809 0.7792 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7247 -121.7189 -115.7004 -10.9082 -4.2611 -4.0427

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