GENERAL INFO

Title: 000212240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3OS
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: -1331.14651336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8585 -0.1317 0.1981 8.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8165 -143.8755 -146.5381 -6.7444 -1.7550 2.6213

JOB |

Energies

Energy Value Units
SCF Done: -1331.14657234 Eh
Zero-point correction 0.289186 Eh
Thermal correction to Energy 0.308971 Eh
Thermal correction to Enthalpy 0.309915 Eh
Thermal correction to Gibbs Free Energy 0.239470 Eh
Sum of electronic and zero-point Energies -1330.857386 Eh
Sum of electronic and thermal Energies -1330.837601 Eh
Sum of electronic and thermal Enthalpies -1330.836657 Eh
Sum of electronic and thermal Free Energies -1330.907103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8609 -0.1016 0.0061 8.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7926 -142.1424 -148.2082 6.1618 -0.0165 -0.0952

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