GENERAL INFO

Title: 000176500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1385.57881836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7704 -1.9894 3.2078 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1805 -122.6403 -134.1513 9.3124 -15.5640 10.4730

JOB |

Energies

Energy Value Units
SCF Done: -1385.57884081 Eh
Zero-point correction 0.301990 Eh
Thermal correction to Energy 0.326553 Eh
Thermal correction to Enthalpy 0.327498 Eh
Thermal correction to Gibbs Free Energy 0.246545 Eh
Sum of electronic and zero-point Energies -1385.276851 Eh
Sum of electronic and thermal Energies -1385.252287 Eh
Sum of electronic and thermal Enthalpies -1385.251343 Eh
Sum of electronic and thermal Free Energies -1385.332296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 3.7530 -1.3758 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5197 -140.9070 -119.7456 -18.1544 5.2249 8.8438

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