GENERAL INFO

Title: 000209391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -1278.26857654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 -0.2958 4.0132 4.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4054 -127.6685 -141.0917 1.8909 0.0101 7.4130

JOB |

Energies

Energy Value Units
SCF Done: -1278.26854063 Eh
Zero-point correction 0.320041 Eh
Thermal correction to Energy 0.338671 Eh
Thermal correction to Enthalpy 0.339615 Eh
Thermal correction to Gibbs Free Energy 0.272485 Eh
Sum of electronic and zero-point Energies -1277.948499 Eh
Sum of electronic and thermal Energies -1277.929870 Eh
Sum of electronic and thermal Enthalpies -1277.928926 Eh
Sum of electronic and thermal Free Energies -1277.996056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0171 1.5879 3.6358 4.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5162 -123.6935 -144.5035 1.7318 1.1962 -0.4216

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