GENERAL INFO

Title: 000240901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2OS
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: -1278.27424329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3707 2.4701 -0.5155 4.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0456 -142.2377 -129.5580 -11.5140 -5.1873 -12.2519

JOB |

Energies

Energy Value Units
SCF Done: -1278.27432271 Eh
Zero-point correction 0.318359 Eh
Thermal correction to Energy 0.338042 Eh
Thermal correction to Enthalpy 0.338987 Eh
Thermal correction to Gibbs Free Energy 0.267027 Eh
Sum of electronic and zero-point Energies -1277.955964 Eh
Sum of electronic and thermal Energies -1277.936280 Eh
Sum of electronic and thermal Enthalpies -1277.935336 Eh
Sum of electronic and thermal Free Energies -1278.007296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5276 1.8306 -1.3903 4.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2393 -150.5013 -122.7180 -11.1218 -0.0269 -3.6040

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