GENERAL INFO

Title: 000071340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 4 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1499.19120231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8791 -7.0238 1.4345 11.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9765 -126.2425 -133.8904 -1.6562 -2.7677 1.1553

JOB |

Energies

Energy Value Units
SCF Done: -1499.19117903 Eh
Zero-point correction 0.333088 Eh
Thermal correction to Energy 0.356346 Eh
Thermal correction to Enthalpy 0.357291 Eh
Thermal correction to Gibbs Free Energy 0.279147 Eh
Sum of electronic and zero-point Energies -1498.858091 Eh
Sum of electronic and thermal Energies -1498.834833 Eh
Sum of electronic and thermal Enthalpies -1498.833888 Eh
Sum of electronic and thermal Free Energies -1498.912032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4117 -6.4286 2.9677 10.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2997 -127.3593 -134.3948 -4.3092 1.2087 0.1506

Report data Creative Commons License
This HTML file Creative Commons License