GENERAL INFO

Title: 000296062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2S
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: -1091.27574383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7392 -2.7970 3.6059 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1477 -117.3456 -123.9232 8.4922 -4.8451 6.6261

JOB |

Energies

Energy Value Units
SCF Done: -1091.27564227 Eh
Zero-point correction 0.335575 Eh
Thermal correction to Energy 0.356516 Eh
Thermal correction to Enthalpy 0.357460 Eh
Thermal correction to Gibbs Free Energy 0.282189 Eh
Sum of electronic and zero-point Energies -1090.940067 Eh
Sum of electronic and thermal Energies -1090.919126 Eh
Sum of electronic and thermal Enthalpies -1090.918182 Eh
Sum of electronic and thermal Free Energies -1090.993453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1550 2.5955 -3.6470 4.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4562 -113.0170 -124.8152 -7.1892 5.2309 5.0967

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