GENERAL INFO

Title: 000217889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2S
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: -1400.51797393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0298 -0.3014 -1.1519 1.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4082 -168.3337 -157.8865 3.3009 1.9314 -0.8808

JOB |

Energies

Energy Value Units
SCF Done: -1400.51794753 Eh
Zero-point correction 0.476914 Eh
Thermal correction to Energy 0.502021 Eh
Thermal correction to Enthalpy 0.502965 Eh
Thermal correction to Gibbs Free Energy 0.420246 Eh
Sum of electronic and zero-point Energies -1400.041033 Eh
Sum of electronic and thermal Energies -1400.015926 Eh
Sum of electronic and thermal Enthalpies -1400.014982 Eh
Sum of electronic and thermal Free Energies -1400.097702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0419 0.3914 1.1140 1.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4383 -168.5980 -157.6385 -2.9291 -1.9665 -0.3256

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