GENERAL INFO

Title: 000121917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 O 3 S 1
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: -1535.41245406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8611 6.3120 7.0898 9.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8331 -134.4922 -159.2544 15.1276 -13.9626 8.8312

JOB |

Energies

Energy Value Units
SCF Done: -1535.41238023 Eh
Zero-point correction 0.289254 Eh
Thermal correction to Energy 0.311638 Eh
Thermal correction to Enthalpy 0.312582 Eh
Thermal correction to Gibbs Free Energy 0.235477 Eh
Sum of electronic and zero-point Energies -1535.123126 Eh
Sum of electronic and thermal Energies -1535.100743 Eh
Sum of electronic and thermal Enthalpies -1535.099798 Eh
Sum of electronic and thermal Free Energies -1535.176904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9206 8.8626 3.3509 9.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8397 -132.5007 -162.0909 8.7793 -20.9495 -3.4563

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