GENERAL INFO

Title: 000051232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32441
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: -1368.96270142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3598 1.9456 -0.4560 6.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3126 -127.3256 -156.3047 -5.2527 -0.8386 -0.4687

JOB |

Energies

Energy Value Units
SCF Done: -1368.96283581 Eh
Zero-point correction 0.358882 Eh
Thermal correction to Energy 0.382318 Eh
Thermal correction to Enthalpy 0.383262 Eh
Thermal correction to Gibbs Free Energy 0.304264 Eh
Sum of electronic and zero-point Energies -1368.603954 Eh
Sum of electronic and thermal Energies -1368.580518 Eh
Sum of electronic and thermal Enthalpies -1368.579573 Eh
Sum of electronic and thermal Free Energies -1368.658572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5494 -1.2418 0.0026 6.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6650 -126.4969 -156.3872 -3.9998 0.0697 -0.0467

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