GENERAL INFO

Title: 000214279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N2O3S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1509.75245406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4729 -1.1575 2.1977 11.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1986 -135.5868 -138.6565 -12.8121 -5.7101 -8.3799

JOB |

Energies

Energy Value Units
SCF Done: -1509.75244547 Eh
Zero-point correction 0.439475 Eh
Thermal correction to Energy 0.465313 Eh
Thermal correction to Enthalpy 0.466257 Eh
Thermal correction to Gibbs Free Energy 0.382710 Eh
Sum of electronic and zero-point Energies -1509.312970 Eh
Sum of electronic and thermal Energies -1509.287133 Eh
Sum of electronic and thermal Enthalpies -1509.286188 Eh
Sum of electronic and thermal Free Energies -1509.369736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9255 -1.4457 -2.9714 10.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2111 -129.6527 -147.4827 -9.3593 2.3153 7.4139

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