GENERAL INFO

Title: 000290164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NOS
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: -1145.67461118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4603 -2.0705 1.1180 2.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4270 -111.6600 -110.0049 1.7106 -0.3101 0.5118

JOB |

Energies

Energy Value Units
SCF Done: -1145.67453459 Eh
Zero-point correction 0.267538 Eh
Thermal correction to Energy 0.284200 Eh
Thermal correction to Enthalpy 0.285144 Eh
Thermal correction to Gibbs Free Energy 0.220991 Eh
Sum of electronic and zero-point Energies -1145.406996 Eh
Sum of electronic and thermal Energies -1145.390335 Eh
Sum of electronic and thermal Enthalpies -1145.389391 Eh
Sum of electronic and thermal Free Energies -1145.453543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4868 -0.5953 -1.0651 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8281 -120.6877 -109.8469 5.8132 -0.0530 0.2482

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