GENERAL INFO

Title: 000185536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -1362.50145892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7958 -2.7694 -2.2491 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8643 -127.1897 -137.4419 9.0526 -45.1686 4.1504

JOB |

Energies

Energy Value Units
SCF Done: -1362.50147630 Eh
Zero-point correction 0.272670 Eh
Thermal correction to Energy 0.293384 Eh
Thermal correction to Enthalpy 0.294328 Eh
Thermal correction to Gibbs Free Energy 0.216860 Eh
Sum of electronic and zero-point Energies -1362.228807 Eh
Sum of electronic and thermal Energies -1362.208092 Eh
Sum of electronic and thermal Enthalpies -1362.207148 Eh
Sum of electronic and thermal Free Energies -1362.284616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9141 -1.5418 -3.1856 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4253 -140.1337 -127.0552 46.7106 2.5553 0.5158

Report data Creative Commons License
This HTML file Creative Commons License