GENERAL INFO

Title: 000051235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1368.96482296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9358 -2.9138 -0.7334 6.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2523 -127.7131 -156.7340 3.2115 -1.9837 1.0931

JOB |

Energies

Energy Value Units
SCF Done: -1368.96478567 Eh
Zero-point correction 0.359816 Eh
Thermal correction to Energy 0.383100 Eh
Thermal correction to Enthalpy 0.384044 Eh
Thermal correction to Gibbs Free Energy 0.304551 Eh
Sum of electronic and zero-point Energies -1368.604970 Eh
Sum of electronic and thermal Energies -1368.581686 Eh
Sum of electronic and thermal Enthalpies -1368.580741 Eh
Sum of electronic and thermal Free Energies -1368.660234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8023 -3.2544 -0.0568 6.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1694 -128.5776 -156.9578 5.3115 -0.9947 -1.4808

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