GENERAL INFO

Title: 000090059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 5 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: -1366.46397526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9784 -0.5448 -0.8988 1.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8808 -131.5634 -146.6459 2.1707 -0.8226 3.3831

JOB |

Energies

Energy Value Units
SCF Done: -1366.46394646 Eh
Zero-point correction 0.314259 Eh
Thermal correction to Energy 0.335945 Eh
Thermal correction to Enthalpy 0.336889 Eh
Thermal correction to Gibbs Free Energy 0.260873 Eh
Sum of electronic and zero-point Energies -1366.149687 Eh
Sum of electronic and thermal Energies -1366.128001 Eh
Sum of electronic and thermal Enthalpies -1366.127057 Eh
Sum of electronic and thermal Free Energies -1366.203073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 -0.5831 -0.8853 1.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2688 -131.6201 -146.8124 1.9644 -1.2388 2.9293

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