GENERAL INFO

Title: 000021179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1243.55533749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2454 1.6176 -1.0770 2.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2167 -121.3781 -144.7036 9.6405 1.6166 -9.5411

JOB |

Energies

Energy Value Units
SCF Done: -1243.55528507 Eh
Zero-point correction 0.362388 Eh
Thermal correction to Energy 0.383336 Eh
Thermal correction to Enthalpy 0.384280 Eh
Thermal correction to Gibbs Free Energy 0.309813 Eh
Sum of electronic and zero-point Energies -1243.192897 Eh
Sum of electronic and thermal Energies -1243.171949 Eh
Sum of electronic and thermal Enthalpies -1243.171005 Eh
Sum of electronic and thermal Free Energies -1243.245472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2045 1.8772 -0.6641 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9942 -117.6040 -146.4428 9.7860 5.2310 -4.8316

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