GENERAL INFO

Title: 000253252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2OS
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: -1202.17267377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8604 -2.9096 1.4563 3.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7131 -122.4158 -120.5662 -11.7361 -2.0023 -1.8842

JOB |

Energies

Energy Value Units
SCF Done: -1202.17264742 Eh
Zero-point correction 0.305589 Eh
Thermal correction to Energy 0.325126 Eh
Thermal correction to Enthalpy 0.326070 Eh
Thermal correction to Gibbs Free Energy 0.254594 Eh
Sum of electronic and zero-point Energies -1201.867059 Eh
Sum of electronic and thermal Energies -1201.847522 Eh
Sum of electronic and thermal Enthalpies -1201.846577 Eh
Sum of electronic and thermal Free Energies -1201.918053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6004 3.1501 -1.0205 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8795 -124.0783 -121.5911 12.7725 3.5981 -3.5560

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