GENERAL INFO

Title: 000267795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6O4S
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: -1723.48516285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1532 2.6355 -4.5155 7.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9620 -161.9598 -174.6171 16.0744 -5.1544 6.9620

JOB |

Energies

Energy Value Units
SCF Done: -1723.48516294 Eh
Zero-point correction 0.367704 Eh
Thermal correction to Energy 0.396833 Eh
Thermal correction to Enthalpy 0.397778 Eh
Thermal correction to Gibbs Free Energy 0.301963 Eh
Sum of electronic and zero-point Energies -1723.117459 Eh
Sum of electronic and thermal Energies -1723.088329 Eh
Sum of electronic and thermal Enthalpies -1723.087385 Eh
Sum of electronic and thermal Free Energies -1723.183200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1200 -5.5165 3.7070 7.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1048 -153.1420 -170.3468 -5.4531 4.5279 6.9052

Report data Creative Commons License
This HTML file Creative Commons License