GENERAL INFO

Title: 000122790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 S 2
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: -1710.47046042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 -1.6995 -3.6665 4.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6248 -138.5955 -150.5215 -0.0050 0.1162 7.7877

JOB |

Energies

Energy Value Units
SCF Done: -1710.47045539 Eh
Zero-point correction 0.324507 Eh
Thermal correction to Energy 0.347511 Eh
Thermal correction to Enthalpy 0.348455 Eh
Thermal correction to Gibbs Free Energy 0.269817 Eh
Sum of electronic and zero-point Energies -1710.145948 Eh
Sum of electronic and thermal Energies -1710.122945 Eh
Sum of electronic and thermal Enthalpies -1710.122001 Eh
Sum of electronic and thermal Free Energies -1710.200638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.1226 3.4393 4.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6292 -136.5088 -153.1426 -0.0139 -0.0046 -6.2110

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