GENERAL INFO

Title: 000055407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 1 O 1 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: -1533.34094967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9136 1.6977 2.9223 3.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1187 -164.4874 -176.3622 7.7908 -2.0042 -2.4112

JOB |

Energies

Energy Value Units
SCF Done: -1533.34094136 Eh
Zero-point correction 0.456449 Eh
Thermal correction to Energy 0.484100 Eh
Thermal correction to Enthalpy 0.485045 Eh
Thermal correction to Gibbs Free Energy 0.396125 Eh
Sum of electronic and zero-point Energies -1532.884493 Eh
Sum of electronic and thermal Energies -1532.856841 Eh
Sum of electronic and thermal Enthalpies -1532.855897 Eh
Sum of electronic and thermal Free Energies -1532.944817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8672 1.8288 2.8565 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4725 -164.5456 -175.5256 7.5004 -2.3774 -2.7178

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