GENERAL INFO

Title: 000084419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 6 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: -1572.33835848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.4332 -3.2622 0.6639 32.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2419 -129.7438 -154.9247 -28.6951 2.8593 -15.5472

JOB |

Energies

Energy Value Units
SCF Done: -1572.33834182 Eh
Zero-point correction 0.351577 Eh
Thermal correction to Energy 0.376579 Eh
Thermal correction to Enthalpy 0.377523 Eh
Thermal correction to Gibbs Free Energy 0.290479 Eh
Sum of electronic and zero-point Energies -1571.986764 Eh
Sum of electronic and thermal Energies -1571.961763 Eh
Sum of electronic and thermal Enthalpies -1571.960819 Eh
Sum of electronic and thermal Free Energies -1572.047863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.0382 -1.1826 0.9400 34.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6929 -127.2883 -161.5633 26.7626 -9.1469 5.0629

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