GENERAL INFO

Title: 000150122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1577.98343782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8068 -2.6689 0.9924 4.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9750 -156.7011 -156.5203 -17.0059 -2.1254 -1.4063

JOB |

Energies

Energy Value Units
SCF Done: -1577.98346621 Eh
Zero-point correction 0.367830 Eh
Thermal correction to Energy 0.393864 Eh
Thermal correction to Enthalpy 0.394808 Eh
Thermal correction to Gibbs Free Energy 0.309699 Eh
Sum of electronic and zero-point Energies -1577.615636 Eh
Sum of electronic and thermal Energies -1577.589602 Eh
Sum of electronic and thermal Enthalpies -1577.588658 Eh
Sum of electronic and thermal Free Energies -1577.673767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1445 -2.3299 0.0568 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6484 -153.2976 -157.3486 -3.1610 -7.5185 -0.1785

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