GENERAL INFO

Title: 000083696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1268.73969995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8163 8.0728 -2.7058 8.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3155 -122.2512 -118.4540 -28.1935 7.6915 0.6993

JOB |

Energies

Energy Value Units
SCF Done: -1268.73967270 Eh
Zero-point correction 0.234157 Eh
Thermal correction to Energy 0.252179 Eh
Thermal correction to Enthalpy 0.253123 Eh
Thermal correction to Gibbs Free Energy 0.185995 Eh
Sum of electronic and zero-point Energies -1268.505516 Eh
Sum of electronic and thermal Energies -1268.487494 Eh
Sum of electronic and thermal Enthalpies -1268.486550 Eh
Sum of electronic and thermal Free Energies -1268.553678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5417 7.9024 2.3327 8.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9111 -125.1079 -118.2809 27.5400 6.2247 -0.5790

Report data Creative Commons License
This HTML file Creative Commons License