GENERAL INFO

Title: 000189131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 4 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1312.11264002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5560 -2.6749 -2.6557 5.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6495 -95.8912 -105.7657 18.9276 8.2659 -1.8146

JOB |

Energies

Energy Value Units
SCF Done: -1312.11258894 Eh
Zero-point correction 0.340878 Eh
Thermal correction to Energy 0.363972 Eh
Thermal correction to Enthalpy 0.364916 Eh
Thermal correction to Gibbs Free Energy 0.284454 Eh
Sum of electronic and zero-point Energies -1311.771711 Eh
Sum of electronic and thermal Energies -1311.748617 Eh
Sum of electronic and thermal Enthalpies -1311.747673 Eh
Sum of electronic and thermal Free Energies -1311.828135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4048 1.9196 3.1784 5.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2531 -98.1539 -105.8970 -16.8982 -13.4506 -0.2519

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