GENERAL INFO

Title: 000122252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1224.12764191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8250 -0.6192 -0.2141 2.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3275 -122.9277 -130.7534 5.1755 1.2615 5.4272

JOB |

Energies

Energy Value Units
SCF Done: -1224.12759487 Eh
Zero-point correction 0.322620 Eh
Thermal correction to Energy 0.341388 Eh
Thermal correction to Enthalpy 0.342332 Eh
Thermal correction to Gibbs Free Energy 0.273365 Eh
Sum of electronic and zero-point Energies -1223.804974 Eh
Sum of electronic and thermal Energies -1223.786207 Eh
Sum of electronic and thermal Enthalpies -1223.785263 Eh
Sum of electronic and thermal Free Energies -1223.854230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8552 -0.1176 -0.4963 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3623 -126.0803 -128.3118 2.1503 4.3142 6.0777

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