GENERAL INFO

Title: 000053984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1284.35190586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4215 0.6062 -1.4741 18.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1044 -117.8314 -141.5664 3.0236 0.4923 -0.4820

JOB |

Energies

Energy Value Units
SCF Done: -1284.35187449 Eh
Zero-point correction 0.428692 Eh
Thermal correction to Energy 0.450453 Eh
Thermal correction to Enthalpy 0.451397 Eh
Thermal correction to Gibbs Free Energy 0.377792 Eh
Sum of electronic and zero-point Energies -1283.923183 Eh
Sum of electronic and thermal Energies -1283.901422 Eh
Sum of electronic and thermal Enthalpies -1283.900478 Eh
Sum of electronic and thermal Free Energies -1283.974082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1977 -0.5813 1.3733 18.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9618 -117.8628 -141.4532 -2.6471 -1.2160 0.5542

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