GENERAL INFO

Title: 000201668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 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: -1438.59393662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4517 -1.2452 -1.4319 2.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0452 -161.4964 -165.7246 6.1956 -0.4503 3.9569

JOB |

Energies

Energy Value Units
SCF Done: -1438.59375929 Eh
Zero-point correction 0.485327 Eh
Thermal correction to Energy 0.508650 Eh
Thermal correction to Enthalpy 0.509595 Eh
Thermal correction to Gibbs Free Energy 0.431069 Eh
Sum of electronic and zero-point Energies -1438.108432 Eh
Sum of electronic and thermal Energies -1438.085109 Eh
Sum of electronic and thermal Enthalpies -1438.084165 Eh
Sum of electronic and thermal Free Energies -1438.162690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5586 -1.2510 1.3085 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9212 -160.2319 -166.0388 -5.6701 -1.2550 -3.7835

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