GENERAL INFO

Title: 000277132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NS
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: -1107.40498939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3565 1.4163 0.0005 3.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2413 -101.7139 -124.0046 0.2345 -0.0152 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1107.40496243 Eh
Zero-point correction 0.247722 Eh
Thermal correction to Energy 0.263082 Eh
Thermal correction to Enthalpy 0.264026 Eh
Thermal correction to Gibbs Free Energy 0.204441 Eh
Sum of electronic and zero-point Energies -1107.157240 Eh
Sum of electronic and thermal Energies -1107.141881 Eh
Sum of electronic and thermal Enthalpies -1107.140936 Eh
Sum of electronic and thermal Free Energies -1107.200521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3209 -1.4984 0.0005 3.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7803 -101.3293 -124.0045 0.0130 0.0148 0.0087

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