GENERAL INFO

Title: 000055987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 O 1 S 2
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: -1840.85646951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3386 2.8408 1.7324 7.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2749 -155.6736 -167.3122 8.1817 10.3330 7.3572

JOB |

Energies

Energy Value Units
SCF Done: -1840.85642320 Eh
Zero-point correction 0.342544 Eh
Thermal correction to Energy 0.367875 Eh
Thermal correction to Enthalpy 0.368819 Eh
Thermal correction to Gibbs Free Energy 0.283454 Eh
Sum of electronic and zero-point Energies -1840.513879 Eh
Sum of electronic and thermal Energies -1840.488548 Eh
Sum of electronic and thermal Enthalpies -1840.487604 Eh
Sum of electronic and thermal Free Energies -1840.572969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0477 -1.1378 -0.5407 7.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5697 -160.3773 -171.2211 -10.6508 -6.0123 -0.5231

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