GENERAL INFO

Title: 000121208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 2 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: -1859.53765016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2233 -0.5488 1.9443 11.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1254 -164.8859 -173.3234 6.3426 -9.6688 -1.1095

JOB |

Energies

Energy Value Units
SCF Done: -1859.53764879 Eh
Zero-point correction 0.309569 Eh
Thermal correction to Energy 0.334213 Eh
Thermal correction to Enthalpy 0.335157 Eh
Thermal correction to Gibbs Free Energy 0.250833 Eh
Sum of electronic and zero-point Energies -1859.228079 Eh
Sum of electronic and thermal Energies -1859.203436 Eh
Sum of electronic and thermal Enthalpies -1859.202492 Eh
Sum of electronic and thermal Free Energies -1859.286816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2278 -0.4797 -1.9367 11.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8897 -167.3683 -170.3851 -4.5114 11.4990 -3.6212

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