GENERAL INFO

Title: 000201670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 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: -1477.84985813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6376 1.1849 -1.3864 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4486 -167.7897 -172.8045 6.0708 0.0308 -3.6891

JOB |

Energies

Energy Value Units
SCF Done: -1477.84973306 Eh
Zero-point correction 0.514259 Eh
Thermal correction to Energy 0.538292 Eh
Thermal correction to Enthalpy 0.539236 Eh
Thermal correction to Gibbs Free Energy 0.459215 Eh
Sum of electronic and zero-point Energies -1477.335474 Eh
Sum of electronic and thermal Energies -1477.311441 Eh
Sum of electronic and thermal Enthalpies -1477.310497 Eh
Sum of electronic and thermal Free Energies -1477.390519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7410 -1.1595 -1.2781 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3543 -166.5856 -173.0263 5.4686 -0.8007 3.5032

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