GENERAL INFO

Title: 000032181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 O 2 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: -1406.31738077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4526 -7.3744 -0.8962 7.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3801 -153.1160 -148.8066 -8.0758 4.9071 0.9160

JOB |

Energies

Energy Value Units
SCF Done: -1406.31740347 Eh
Zero-point correction 0.292483 Eh
Thermal correction to Energy 0.313788 Eh
Thermal correction to Enthalpy 0.314732 Eh
Thermal correction to Gibbs Free Energy 0.239574 Eh
Sum of electronic and zero-point Energies -1406.024921 Eh
Sum of electronic and thermal Energies -1406.003615 Eh
Sum of electronic and thermal Enthalpies -1406.002671 Eh
Sum of electronic and thermal Free Energies -1406.077830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7346 6.9737 1.0859 7.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6684 -152.6993 -148.9525 5.9025 -4.3478 1.8597

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