GENERAL INFO

Title: 000271035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N6O3S
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: -1761.20953749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 -0.6312 -7.6935 7.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7268 -176.1465 -189.1947 -2.7715 -26.9667 2.7524

JOB |

Energies

Energy Value Units
SCF Done: -1761.20951637 Eh
Zero-point correction 0.356781 Eh
Thermal correction to Energy 0.384928 Eh
Thermal correction to Enthalpy 0.385873 Eh
Thermal correction to Gibbs Free Energy 0.292425 Eh
Sum of electronic and zero-point Energies -1760.852735 Eh
Sum of electronic and thermal Energies -1760.824588 Eh
Sum of electronic and thermal Enthalpies -1760.823644 Eh
Sum of electronic and thermal Free Energies -1760.917092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5106 5.6640 5.2221 7.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1852 -183.6398 -183.9456 18.3893 16.9080 -7.0658

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