GENERAL INFO

Title: 000063953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 6 O 3 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: -1955.26954972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 3.3041 4.5141 5.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4643 -210.1422 -208.8583 1.6469 -11.1118 5.0101

JOB |

Energies

Energy Value Units
SCF Done: -1955.26950884 Eh
Zero-point correction 0.458129 Eh
Thermal correction to Energy 0.489590 Eh
Thermal correction to Enthalpy 0.490534 Eh
Thermal correction to Gibbs Free Energy 0.392649 Eh
Sum of electronic and zero-point Energies -1954.811380 Eh
Sum of electronic and thermal Energies -1954.779919 Eh
Sum of electronic and thermal Enthalpies -1954.778975 Eh
Sum of electronic and thermal Free Energies -1954.876860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1562 4.0037 -3.9110 5.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8080 -208.7282 -211.9797 2.6688 -9.7328 -4.9879

Report data Creative Commons License
This HTML file Creative Commons License