GENERAL INFO

Title: 000217887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2S
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: -1322.01542138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7661 0.4696 -1.1926 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7201 -155.4984 -144.7830 -1.6543 -0.4373 1.1343

JOB |

Energies

Energy Value Units
SCF Done: -1322.01549290 Eh
Zero-point correction 0.420799 Eh
Thermal correction to Energy 0.443181 Eh
Thermal correction to Enthalpy 0.444125 Eh
Thermal correction to Gibbs Free Energy 0.368225 Eh
Sum of electronic and zero-point Energies -1321.594694 Eh
Sum of electronic and thermal Energies -1321.572312 Eh
Sum of electronic and thermal Enthalpies -1321.571368 Eh
Sum of electronic and thermal Free Energies -1321.647268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8094 0.5206 1.1425 1.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7418 -155.7068 -144.5204 1.1359 -0.8608 -0.5977

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