GENERAL INFO

Title: 000256561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2OS
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: -1318.68046441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 -3.2059 1.7082 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5299 -141.8472 -148.3891 20.2860 4.0487 13.2050

JOB |

Energies

Energy Value Units
SCF Done: -1318.68034599 Eh
Zero-point correction 0.369243 Eh
Thermal correction to Energy 0.390579 Eh
Thermal correction to Enthalpy 0.391523 Eh
Thermal correction to Gibbs Free Energy 0.317644 Eh
Sum of electronic and zero-point Energies -1318.311103 Eh
Sum of electronic and thermal Energies -1318.289767 Eh
Sum of electronic and thermal Enthalpies -1318.288823 Eh
Sum of electronic and thermal Free Energies -1318.362702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2842 -3.5244 0.8434 3.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7568 -150.2219 -142.0591 17.5776 9.0461 11.3012

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