GENERAL INFO

Title: 000148617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1575.57087387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7163 2.2605 1.6718 2.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.8943 -174.7810 -160.6693 36.8252 -13.9165 3.6798

JOB |

Energies

Energy Value Units
SCF Done: -1575.57083312 Eh
Zero-point correction 0.321537 Eh
Thermal correction to Energy 0.346650 Eh
Thermal correction to Enthalpy 0.347594 Eh
Thermal correction to Gibbs Free Energy 0.263746 Eh
Sum of electronic and zero-point Energies -1575.249296 Eh
Sum of electronic and thermal Energies -1575.224183 Eh
Sum of electronic and thermal Enthalpies -1575.223239 Eh
Sum of electronic and thermal Free Energies -1575.307087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 2.5573 -1.3193 2.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9181 -166.0540 -162.9184 -23.0056 -21.2928 -3.5364

Report data Creative Commons License
This HTML file Creative Commons License