GENERAL INFO

Title: 000173733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 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: -1462.67916303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6724 -5.6378 -2.7706 6.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3925 -160.4335 -152.3548 -5.7723 -6.9556 -18.1981

JOB |

Energies

Energy Value Units
SCF Done: -1462.67913318 Eh
Zero-point correction 0.332842 Eh
Thermal correction to Energy 0.354999 Eh
Thermal correction to Enthalpy 0.355943 Eh
Thermal correction to Gibbs Free Energy 0.280395 Eh
Sum of electronic and zero-point Energies -1462.346292 Eh
Sum of electronic and thermal Energies -1462.324134 Eh
Sum of electronic and thermal Enthalpies -1462.323190 Eh
Sum of electronic and thermal Free Energies -1462.398738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5023 -5.5510 -3.0308 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3931 -157.1172 -153.7857 -6.9187 -7.9734 -17.4461

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