GENERAL INFO

Title: 000215092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2S
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: -1090.11329680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1206 1.4507 -0.1185 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4028 -111.8749 -112.5229 -0.1047 -0.0821 -0.5557

JOB |

Energies

Energy Value Units
SCF Done: -1090.11327381 Eh
Zero-point correction 0.312230 Eh
Thermal correction to Energy 0.331443 Eh
Thermal correction to Enthalpy 0.332387 Eh
Thermal correction to Gibbs Free Energy 0.262701 Eh
Sum of electronic and zero-point Energies -1089.801044 Eh
Sum of electronic and thermal Energies -1089.781831 Eh
Sum of electronic and thermal Enthalpies -1089.780887 Eh
Sum of electronic and thermal Free Energies -1089.850573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 -1.3619 0.0237 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2505 -111.4127 -112.6076 0.0788 -0.0585 -0.3462

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