GENERAL INFO

Title: 000057106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 O 3 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: -1594.34529136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4256 2.1486 4.1414 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2790 -173.6398 -159.7142 1.1435 0.8668 2.7472

JOB |

Energies

Energy Value Units
SCF Done: -1594.34516253 Eh
Zero-point correction 0.375519 Eh
Thermal correction to Energy 0.400280 Eh
Thermal correction to Enthalpy 0.401224 Eh
Thermal correction to Gibbs Free Energy 0.316624 Eh
Sum of electronic and zero-point Energies -1593.969643 Eh
Sum of electronic and thermal Energies -1593.944883 Eh
Sum of electronic and thermal Enthalpies -1593.943939 Eh
Sum of electronic and thermal Free Energies -1594.028539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6193 -0.2780 -3.8739 4.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7292 -172.2537 -160.5234 4.2198 0.1123 2.7978

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