GENERAL INFO

Title: 000179723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 1 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: -1275.78014466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0983 0.8370 0.2065 1.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2693 -135.2033 -128.8084 -0.0429 4.1828 1.8749

JOB |

Energies

Energy Value Units
SCF Done: -1275.78017092 Eh
Zero-point correction 0.350572 Eh
Thermal correction to Energy 0.373419 Eh
Thermal correction to Enthalpy 0.374363 Eh
Thermal correction to Gibbs Free Energy 0.297350 Eh
Sum of electronic and zero-point Energies -1275.429599 Eh
Sum of electronic and thermal Energies -1275.406752 Eh
Sum of electronic and thermal Enthalpies -1275.405808 Eh
Sum of electronic and thermal Free Energies -1275.482821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2689 -0.5300 0.2448 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8882 -135.5784 -127.7639 -0.4052 -3.7021 -1.4268

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